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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 5571 Samples 0
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727 results for Pattern / motif query
Pattern / motif 727 results DB fairmol
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Query interpretation
Pattern registry Vnos: primary_amine Primary amine
ID 1 DB fairmol
2D structure

OHD_TC2_31

ID 1

NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1

Formula: C12H9BrClN3OS

MW: 358.65 | LogP: 3.53

TPSA: 63.55

Patterns:

Primary amine
Detail
ID 6 DB fairmol
2D structure

CKP-29

ID 6

Nc1cccc2c1[nH+]cn2Cc1ccc2ccccc2c1

Formula: C18H16N3+

MW: 274.35 | LogP: 3.24

TPSA: 45.09

Patterns:

Primary amine
Detail
ID 15 DB fairmol
2D structure

NMT-TY0601

ID 15

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SCc3ccccc3)nc2=O)cc1

Formula: C19H19N5O4S2

MW: 445.53 | LogP: 2.40

TPSA: 147.04

Patterns:

Primary amine
Detail
ID 18 DB fairmol
2D structure

NMT-TY0958

ID 18

Nc1cccc(S(=O)(=O)Nc2c(N)nc(SCCCc3ccccc3)[nH]c2=O)c1

Formula: C19H21N5O3S2

MW: 431.54 | LogP: 2.46

TPSA: 143.96

Patterns:

Primary amine
Detail
ID 26 DB fairmol
2D structure

Z19160931

ID 26

COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(N)=O)nc3c2)cc1

Formula: C17H17N3O5S2

MW: 407.47 | LogP: 2.60

TPSA: 124.52

Patterns:

Primary amine
Detail
ID 29 DB fairmol
2D structure

NMT-TY0558

ID 29

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(O)[nH]c(N)nc2=O)cc1

Formula: C12H13N5O5S

MW: 339.33 | LogP: -0.18

TPSA: 167.27

Patterns:

Primary amine
Detail
ID 31 DB fairmol
2D structure

OHD_TB2022_44

ID 31

Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)ccc2[nH+]1

Formula: C15H14Cl2N5+

MW: 335.22 | LogP: 3.13

TPSA: 91.10

Patterns:

Primary amine
Detail
ID 34 DB fairmol
2D structure

OHD_Leishmania_407

ID 34

C[C@@H](c1cc(Cl)cc(Cl)c1)N(C)c1ncc2c(N)nc(N)[nH+]c2n1

Formula: C15H16Cl2N7+

MW: 365.25 | LogP: 2.51

TPSA: 108.09

Patterns:

Primary amine
Detail
ID 37 DB fairmol
2D structure

OHD_Leishmania_3

ID 37

Nc1ccc(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12

Formula: C24H30N3OS+

MW: 408.59 | LogP: 3.65

TPSA: 59.56

Patterns:

Primary amine
Detail
ID 62 DB fairmol
2D structure

OHD_TB2021_31

ID 62

NC(=[NH2+])Nc1ccc2[nH]c(-c3ccccc3Oc3ccccc3)nc2c1

Formula: C20H18N5O+

MW: 344.40 | LogP: 2.51

TPSA: 101.55

Patterns:

Primary amine
Detail
ID 68 DB fairmol
2D structure

OSA_Lib_326

ID 68

Nc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)C[NH2+]C[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C24H33N3+2

MW: 363.55 | LogP: 1.54

TPSA: 47.07

Patterns:

Primary amine
Detail
ID 77 DB fairmol
2D structure

Z55700194

ID 77

N#Cc1c(N)n(CCc2ccc(Cl)cc2Cl)c2nc3ccccc3nc12

Formula: C19H13Cl2N5

MW: 382.25 | LogP: 4.59

TPSA: 80.52

Patterns:

Primary amine
Detail
ID 86 DB fairmol
2D structure

OHD_MV-37

ID 86

NC1=NC(=[NH2+])N(c2ccc(Cl)cc2)[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1

Formula: C20H25ClN6+2

MW: 384.92 | LogP: -0.25

TPSA: 83.68

Patterns:

Primary amine
Detail
ID 88 DB fairmol
2D structure

OHD_MV-42

ID 88

Cc1ccc(N2C(=[NH2+])N=C(N)N[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1

Formula: C21H28N6+2

MW: 364.50 | LogP: -0.59

TPSA: 83.68

Patterns:

Primary amine
Detail
ID 91 DB fairmol
2D structure

Z56842660

ID 91

CNc1sc(C(=O)c2ccccc2F)c(N)c1-c1nc2ccccc2s1

Formula: C19H14FN3OS2

MW: 383.47 | LogP: 5.02

TPSA: 68.01

Patterns:

Primary amine
Detail
ID 93 DB fairmol
2D structure

NMT-TY0612

ID 93

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SCCc3ccccc3)nc2=O)cc1

Formula: C20H21N5O4S2

MW: 459.55 | LogP: 2.45

TPSA: 147.04

Patterns:

Primary amine
Detail
ID 96 DB fairmol
2D structure

Z56842667

ID 96

CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1

Formula: C19H14FN3OS2

MW: 383.47 | LogP: 5.02

TPSA: 68.01

Patterns:

Primary amine
Detail
ID 110 DB fairmol
2D structure

KB_HAT_118

ID 110

NC(=O)c1ncc(N[C@@H]2CCC[NH2+]C2)nc1Nc1cccc(Cl)c1

Formula: C16H20ClN6O+

MW: 347.83 | LogP: 1.11

TPSA: 109.54

Patterns:

Primary amine
Detail
ID 114 DB fairmol
2D structure

OHD_Leishmania_482

ID 114

NC(=S)N/N=C(\C=C\c1cccnc1)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1

Formula: C22H19ClN6OS

MW: 450.96 | LogP: 4.63

TPSA: 104.43

Patterns:

Primary amine
Detail
ID 129 DB fairmol
2D structure

Z135082068

ID 129

Cc1ccc(Nc2nc(N)nc(CS[C@@H](C)C(=O)NCc3ccccc3Cl)n2)cc1

Formula: C21H23ClN6OS

MW: 442.98 | LogP: 4.10

TPSA: 105.82

Patterns:

Primary amine
Detail
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