Molecule Details

MAR-TRE-6c5ef77a-95 View Submission
N#Cc1cnc2ncnn2c1N
Molecular Properties
SMILES:
N#Cc1cnc2ncnn2c1N
MW: 160.05
Fraction sp3: 0.0
HBA: 6
HBD: 1
Rotatable Bonds: 0
TPSA: 92.89
cLogP: -0.42
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1686796538
MolPort: MolPort-002-024-983

aniline

Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.434

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.371

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

MAT-POS-b5746674-119
0.371

View
Clc1ccc(-c2ccnc3ncnn23)cc1

MAT-POS-b5746674-120
0.279

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.243

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3c(Cl)cccc3Cl)c2)c1N

UNK-CYC-68f84b31-39
0.229

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Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C

MAR-TRE-6c5ef77a-1
0.224

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COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-79
0.221

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N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.221

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.220

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CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F

UNK-CYC-68f84b31-15
0.217

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.216

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CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-26
0.214

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-58
0.214

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)NCC(F)(F)F)c2)c1N

UNK-CYC-68f84b31-54
0.214

View
CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(O)c1c(F)cccc1F

UNK-CYC-68f84b31-14
0.213

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N

UNK-CYC-68f84b31-8
0.213

View
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(Cl)cc3F)c2)c1N

UNK-CYC-68f84b31-44
0.213

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.213

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.211

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.211

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N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.209

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CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC

UNK-CYC-68f84b31-12
0.209

View
N#Cc1cnn(-c2cccc(C(=O)NCC(O)COc3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-30
0.208

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CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-61
0.207

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CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-71
0.207

View
N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.205

View
N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-3
0.204

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.204

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

MAR-TRE-6c5ef77a-45
0.202

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.202

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N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.202

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COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-59
0.202

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.200

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.200

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

MAR-TRE-6c5ef77a-35
0.200

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

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COc1ccc([C@H](NC(=O)c2cccc(-n3ncc(C#N)c3N)c2)C(F)(F)F)cc1F

UNK-CYC-68f84b31-9
0.198

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.198

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.197

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COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.197

View
CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1

UNK-CYC-68f84b31-10
0.196

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.195

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

MAR-UNI-9d4da90d-2
0.194

View
CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-47
0.194

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CC(C)C[C@H](NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NCCN(C)C

UNK-CYC-68f84b31-48
0.194

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.194

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.194

View
N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.192

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.192

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.192

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.192

View
CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.190

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.190

View
CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.189

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.189

View
CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1

UNK-CYC-68f84b31-27
0.188

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CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-6
0.188

View
N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.186

View
CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-28
0.186

View
CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-29
0.186

View
N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N

BAR-COM-4e090d3a-14
0.184

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.184

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.183

View
Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.183

View
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.183

View
N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.182

View
N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.181

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.181

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.180

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.180

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.180

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.180

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.180

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

MAR-TRE-0fda4e82-30
0.179

View
CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.179

View
N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.179

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Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.178

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.178

View
CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.177

View
N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.176

View
Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.176

View
N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.176

View
N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.176

View
CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.175

View
N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.175

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.175

View
Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.175

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.175

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.174

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.174

View
CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.174

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.173

View
N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.173

View
N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.173

View
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.173

View
N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.173

View
CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.173

View
N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.173

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.172

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000