Molecule Details

MAK-UNK-ed378e62-22 View Submission
CN(c1ccnc(C#N)n1)c1cccs1
Molecular Properties
SMILES:
CN(c1ccnc(C#N)n1)c1cccs1
MW: 216.05
Fraction sp3: 0.1
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 52.81
cLogP: 2.18
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.517

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.509

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.474

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

MAK-UNK-7732b35b-32
0.410

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.390

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

MAK-UNK-72659d64-5
0.387

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.381

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.381

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.359

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.346

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.339

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

MAK-UNK-849bee6c-15
0.333

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.327

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.321

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.321

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.316

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.305

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.302

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.299

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.299

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.292

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

MAK-UNK-72659d64-8
0.290

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.281

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.281

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.281

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.269

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.269

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.266

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.266

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.265

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.264

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.262

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

MAK-UNK-72659d64-4
0.261

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

MAK-UNK-72659d64-1
0.258

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.250

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.246

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.238

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CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.237

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.232

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

MAK-UNK-72659d64-14
0.231

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.231

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.227

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.222

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.222

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.221

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.219

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

MAK-UNK-72659d64-6
0.217

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

MAR-TRE-a3327163-20
0.217

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.214

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

MAK-UNK-849bee6c-3
0.211

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

MAK-UNK-849bee6c-13
0.211

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.211

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.211

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.211

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

MAK-UNK-849bee6c-2
0.211

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.209

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.208

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

MAK-UNK-849bee6c-6
0.207

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1

WAR-XCH-b6889685-3
0.202

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.200

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.200

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.200

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

MAK-UNK-849bee6c-8
0.200

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.200

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.200

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COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-9315dc74-6
0.200

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.200

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

MAK-UNK-72659d64-13
0.200

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.200

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COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4
0.200

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

MAK-UNK-849bee6c-17
0.198

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O=C(CSc1ccccn1)N(c1cccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-7
0.198

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.197

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

DRV-UNK-7620afc8-1
0.197

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.194

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

MAK-UNK-72659d64-7
0.194

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Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

MAR-TRE-f5c2d31c-45
0.193

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.193

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

MAK-UNK-72659d64-15
0.192

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

ABI-SAT-ddc50085-4
0.191

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.191

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.190

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.190

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.189

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.188

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.188

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.188

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.188

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

MAR-TRE-0fda4e82-77
0.188

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.186

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.185

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

MAR-TRE-6c5ef77a-67
0.184

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.183

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.183

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.183

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.182

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.182

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.182

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.181

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Discussion:

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