Molecule Details

MAK-UNK-ed378e62-10 View Submission
CNc1cnc(C#N)nc1
Molecular Properties
SMILES:
CNc1cnc(C#N)nc1
MW: 134.06
Fraction sp3: 0.17
HBA: 4
HBD: 1
Rotatable Bonds: 1
TPSA: 61.6
cLogP: 0.39
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.487

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.471

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.471

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.469

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.442

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.429

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

MAK-UNK-72659d64-3
0.429

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.424

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.424

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.424

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.424

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.409

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.375

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.372

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.370

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.357

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

MAK-UNK-72659d64-7
0.356

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.350

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.349

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.344

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

AAR-RCN-67438d21-1
0.341

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.327

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.326

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.319

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.319

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.318

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.318

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.312

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

MAK-UNK-72659d64-2
0.312

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.312

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.306

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.300

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

MAK-UNK-72659d64-6
0.300

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.298

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.297

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.286

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.275

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.275

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.273

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.270

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.264

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

MAK-UNK-72659d64-15
0.254

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.250

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.250

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.246

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

MAK-UNK-72659d64-11
0.246

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.244

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.239

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

MAK-UNK-72659d64-9
0.236

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.232

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.226

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

MAK-UNK-7732b35b-11
0.224

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

MAK-UNK-72659d64-13
0.224

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.219

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.217

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.215

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.214

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.214

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

MAK-UNK-7732b35b-33
0.214

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.213

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.213

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.211

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.211

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.211

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.209

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

MAK-UNK-72659d64-1
0.208

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.208

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

MAK-UNK-72659d64-10
0.204

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

MAK-UNK-9955b1f3-5
0.204

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.204

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-7
0.203

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.200

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.197

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.197

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.197

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.197

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.196

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

MAK-UNK-72659d64-5
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)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.196

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CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-8
0.194

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.194

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.194

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

PET-SGC-cb62ec31-1
0.194

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.194

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.194

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.193

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

MAR-UNI-9d4da90d-2
0.193

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.193

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.193

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

MAK-UNK-72659d64-4
0.193

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.192

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

MAK-UNK-9955b1f3-17
0.192

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

MAK-UNK-7732b35b-12
0.192

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CC(C)C(C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(C#N)c1

UNK-UNK-2ede4078-87
0.190

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N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.190

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.190

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

PET-SGC-9a4d8c0f-1
0.190

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Discussion:

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