Molecule Details

MAK-UNK-ed378e62-14 View Submission
N#Cc1nccc(Nc2ccncn2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Nc2ccncn2)n1
MW: 198.07
Fraction sp3: 0.0
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 87.38
cLogP: 0.88
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.489

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.482

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.482

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.439

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.426

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

MAK-UNK-72659d64-1
0.411

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.397

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.397

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.397

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.383

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.347

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.347

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

MAK-UNK-72659d64-5
0.344

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

MAK-UNK-849bee6c-3
0.337

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

MAK-UNK-849bee6c-2
0.321

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.315

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.315

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.300

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

MAK-UNK-72659d64-4
0.297

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.292

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.292

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.289

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

MAK-UNK-72659d64-8
0.288

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.279

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.277

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.258

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.258

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.254

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.243

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.240

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.237

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.226

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

MAK-UNK-72659d64-14
0.226

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

MAK-UNK-849bee6c-13
0.220

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

MAK-UNK-849bee6c-15
0.217

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

MAK-UNK-849bee6c-6
0.216

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.216

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.216

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.216

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.213

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

MAK-UNK-72659d64-11
0.211

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.211

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

MAK-UNK-849bee6c-8
0.209

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.208

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

KEI-TRE-fa9ada3e-18
0.207

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

MAK-UNK-849bee6c-17
0.207

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.206

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NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1

MAR-TRE-85681e92-100
0.205

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.204

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.204

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.203

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.203

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

MAK-UNK-72659d64-9
0.203

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

MAK-UNK-72659d64-15
0.203

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.200

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.200

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.200

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.200

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

MAK-UNK-72659d64-2
0.200

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.200

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O=C(Nc1cncn1-c1ccncn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-2
0.198

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N#Cc1ccc(Nc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-15
0.198

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.197

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.196

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.195

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

MAK-UNK-72659d64-13
0.194

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

MAK-UNK-72659d64-16
0.194

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.192

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.192

View
N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.192

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.191

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

MAK-UNK-72659d64-3
0.190

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.189

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N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.188

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

MAK-UNK-72659d64-7
0.188

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.187

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.186

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

DAR-DIA-2b784ede-1
0.185

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.185

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.185

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CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.184

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.184

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.182

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.182

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.182

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.182

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N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.179

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.179

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O=C(Nc1ccncn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-3161d1be-2
0.179

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.179

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.179

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.179

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.179

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

DAR-DIA-2b784ede-2
0.178

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.177

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.177

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O=C(Nc1ccncn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-3
0.177

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

MAK-UNK-72659d64-6
0.176

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.176

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.176

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Discussion:

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