Molecule Details

MAR-TRE-1c920f6f-24 View Submission
Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1
Molecular Properties
SMILES:
Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1
MW: 240.11
Fraction sp3: 0.17
HBA: 6
HBD: 2
Rotatable Bonds: 3
TPSA: 100.51
cLogP: 1.57
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2873823417
MolPort: MolPort-000-410-896

aniline

Cc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-78
0.257

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.253

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CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1

SER-UNI-985a0e14-4
0.240

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.236

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Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.230

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.229

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.218

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.211

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.207

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.203

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.203

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Cc1ccncc1Nc1cccc(N)n1

MIH-UNI-3396182e-1
0.200

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.200

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.198

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.197

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.197

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.195

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.194

View
CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.194

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.194

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Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-40
0.193

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Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.193

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.192

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Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1

KEI-TRE-fa9ada3e-18
0.191

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.191

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.191

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.190

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CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-94
0.189

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.189

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.188

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.188

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.188

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.188

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.185

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.185

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.184

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.183

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.183

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.182

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.182

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.181

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.181

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Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-29
0.180

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.179

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(C)cc3)c2)nc1

MAR-TRE-74c6519b-14
0.179

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Cc1cnc(N)c(CNS(C)(=O)=O)c1

MAR-UNI-9d4da90d-1
0.178

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.178

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.178

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.178

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.178

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.177

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-2
0.177

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C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-3
0.177

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Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1

MIH-UNI-3396182e-2
0.176

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.176

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.175

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Cc1ccc(CSC(C)C)cc1

JOH-IMS-cc7b4c67-9
0.175

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.174

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.174

View
N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.174

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CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1

ROD-LAS-d5538ff9-2
0.174

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.173

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.173

View
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.172

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Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.172

View
Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1

MIH-UNI-3396182e-4
0.172

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.172

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.172

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Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-17
0.172

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.172

View
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.172

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34
0.172

View
CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.172

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Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.172

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-1
0.172

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Cc1ccc(NC(=S)NN2CCOCC2)cc1

MAR-LAB-ca4662a6-9
0.171

View
Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.171

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.171

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.171

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2cc[nH]c12

NAU-LAT-30527ac5-2
0.170

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.170

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.170

View
CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.170

View
Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.170

View
CCc1nc(SC(C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-73
0.170

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1

MAR-TRE-04c86cea-67
0.170

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.170

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.169

View
Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.168

View
CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.168

View
N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.168

View
CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.168

View
Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.168

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.168

View
CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-21
0.167

View
N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.167

View
CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.167

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.167

View
CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.167

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.167

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000