Molecule Details

ABI-SAT-aa268ad7-11 View Submission
Cc1nnc(C#N)s1
Molecular Properties
SMILES:
Cc1nnc(C#N)s1
MW: 125.0
Fraction sp3: 0.25
HBA: 4
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 0.72
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: BBV-82783667
Mcule: MCULE-3134455683

Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.342

View
CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.341

View
Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.319

View
N#Cc1nncs1

MAK-UNK-987948f6-14
0.312

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.303

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

MAR-TRE-0fda4e82-81
0.286

View
CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.273

View
Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.263

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.258

View
Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.250

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.234

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.231

View
Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.229

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.229

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.222

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.217

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.217

View
Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.216

View
Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1

MAR-TRE-1c920f6f-41
0.214

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.212

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.211

View
CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.208

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.207

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.205

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.205

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

MAR-TRE-a3327163-37
0.204

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.204

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.200

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.200

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.200

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.200

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.200

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.197

View
Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.196

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.194

View
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.194

View
Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.193

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.193

View
CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.192

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.191

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.190

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.189

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.186

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.186

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.186

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

MAR-UNI-9d4da90d-2
0.185

View
Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8
0.185

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C/C(=N/Nc1nncc2ccccc12)c1ccc(C#N)cc1

UNK-UNK-2ede4078-17
0.185

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

MAR-TRE-92684b97-59
0.183

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.183

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.182

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

PET-SGC-9a4d8c0f-1
0.182

View
Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.182

View
N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.182

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.179

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.179

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.179

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.179

View
CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.179

View
Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.179

View
Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.179

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Cc1c(S(=O)(=O)NC(=O)c2cncnc2)sc(C(=O)O)c1Cl

MAR-TRE-8190bb11-55
0.177

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.177

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.177

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

MAK-UNK-752736de-11
0.177

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.177

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.176

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.176

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.176

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

MAR-TRE-6c5ef77a-31
0.175

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.174

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CC#N

MAK-UNK-4b073b5c-7
0.174

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.173

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.172

View
CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.172

View
CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.172

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.171

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

MAR-TRE-1c920f6f-71
0.170

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.170

View
N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.169

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CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.169

View
CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.169

View
Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1

NAU-LAT-42d4957e-6
0.169

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.169

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

MAR-TRE-a3327163-43
0.169

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

MAR-TRE-0fda4e82-41
0.167

View
Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.167

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

PET-SGC-cb62ec31-1
0.167

View
CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.167

View
N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.167

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Cc1sc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-72
0.167

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.167

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

MAR-TRE-6c5ef77a-87
0.167

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

MAR-TRE-0fda4e82-30
0.167

View
N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.167

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.167

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

MAK-UNK-7732b35b-32
0.167

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

GAB-FAC-0d239413-1
0.167

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

MAR-TRE-be9ff7d2-31
0.167

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.167

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Discussion:

Contributor: Abintha, SATEC - Thu, 28 May 2020 15:07:08 +0000