Molecule Details

MAK-UNK-ed378e62-7 View Submission
CSc1ccnc(C#N)n1
Molecular Properties
SMILES:
CSc1ccnc(C#N)n1
MW: 151.02
Fraction sp3: 0.17
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 49.57
cLogP: 1.07
Covalent Warhead: ✗
Covalent Fragment: ✔️

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.500

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.469

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.436

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.425

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.419

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.409

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.352

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.333

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.333

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.327

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.327

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.327

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.324

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.321

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.318

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.316

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.316

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.315

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.310

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.309

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.309

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.308

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.298

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.298

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.298

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.298

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.298

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.298

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.279

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.273

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.262

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.262

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.262

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.262

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.244

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.244

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.244

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.239

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.233

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.233

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.232

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.229

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.226

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.225

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.224

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.218

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.217

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.217

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.214

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.214

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

MAR-TRE-a3327163-24
0.214

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

MAR-TRE-a3327163-90
0.214

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.214

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.214

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.213

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.212

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

MAR-TRE-a3327163-43
0.211

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.211

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

MAR-TRE-a3327163-37
0.211

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.211

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.209

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.208

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.208

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.208

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.205

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.205

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.205

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.204

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.204

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.203

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.203

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.203

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.203

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.200

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.200

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

DRV-UNK-7620afc8-1
0.200

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.200

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.196

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

MAK-UNK-9955b1f3-10
0.196

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.196

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.194

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.194

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.194

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.193

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.193

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.193

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.193

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

MAR-TRE-6c5ef77a-92
0.192

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.192

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.191

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.190

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.190

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

MAR-TRE-6c5ef77a-86
0.190

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.190

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.190

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.190

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.189

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000