Molecule Details

MAK-UNK-ed378e62-15 View Submission
CN(c1ccncn1)c1ccnc(C#N)n1
Molecular Properties
SMILES:
CN(c1ccncn1)c1ccnc(C#N)n1
MW: 212.08
Fraction sp3: 0.1
HBA: 6
HBD: 0
Rotatable Bonds: 2
TPSA: 78.59
cLogP: 0.91
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.509

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.483

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.439

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

MAK-UNK-72659d64-5
0.424

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.411

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.407

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.407

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.407

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.360

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.360

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.352

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.352

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.340

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.333

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

MAK-UNK-849bee6c-15
0.326

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

MAK-UNK-72659d64-8
0.299

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.290

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.288

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.288

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.277

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.270

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.269

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.269

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.269

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.267

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

MAK-UNK-72659d64-1
0.266

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

MAK-UNK-72659d64-4
0.250

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CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.243

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.242

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.236

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.231

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.224

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

MAK-UNK-72659d64-14
0.219

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.218

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.218

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.218

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.218

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

MAK-UNK-7732b35b-32
0.217

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

MAK-UNK-849bee6c-13
0.215

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

MAK-UNK-849bee6c-2
0.215

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.213

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.212

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.210

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.208

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.208

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.208

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.208

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

MAK-UNK-72659d64-6
0.206

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

MAK-UNK-72659d64-13
0.205

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

MAK-UNK-849bee6c-17
0.202

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

MAK-UNK-849bee6c-3
0.202

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

MAK-UNK-72659d64-7
0.200

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

MAK-UNK-849bee6c-6
0.198

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.198

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

MAK-UNK-72659d64-15
0.197

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

MAK-UNK-7732b35b-33
0.197

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.197

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.196

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.194

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.194

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.193

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COCCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-84
0.193

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

MAK-UNK-849bee6c-8
0.191

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.190

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.190

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.190

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

MAK-UNK-72659d64-16
0.188

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

MAK-UNK-9955b1f3-5
0.188

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.188

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.188

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.188

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

AAR-RCN-67438d21-1
0.188

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O=C(CSc1ccccn1)N(c1ccncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-67
0.187

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.187

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.186

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.185

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.185

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.185

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

DRV-UNK-7620afc8-1
0.185

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.184

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.183

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.182

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.182

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.181

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

AAR-RCN-9f0de475-1
0.180

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.179

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

ABI-SAT-ddc50085-4
0.179

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.179

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

GAB-REV-df64cf17-16
0.178

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.177

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

MAR-TRE-0fda4e82-77
0.177

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.177

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.176

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1

MED-UNK-28939ac5-5
0.176

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.175

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.175

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.175

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

TRY-UNI-1fd04853-2
0.174

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.174

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.174

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Discussion:

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