Molecule Details

MAK-UNK-ed378e62-11 View Submission
N#Cc1nccc(-c2ccncn2)n1
Molecular Properties
SMILES:
N#Cc1nccc(-c2ccncn2)n1
MW: 183.05
Fraction sp3: 0.0
HBA: 5
HBD: 0
Rotatable Bonds: 1
TPSA: 75.35
cLogP: 0.81
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.426

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.418

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.418

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.418

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.415

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.415

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.411

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.378

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.377

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.370

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.370

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.340

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.333

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.333

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.310

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

MAK-UNK-72659d64-5
0.295

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

MAK-UNK-72659d64-1
0.288

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

MAK-UNK-849bee6c-6
0.284

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.270

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.270

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

MAK-UNK-72659d64-4
0.270

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.270

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.270

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.270

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.266

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.266

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

MAK-UNK-72659d64-8
0.262

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.245

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.235

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.229

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.229

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.229

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.224

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.216

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

MAK-UNK-849bee6c-2
0.213

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

MAK-UNK-849bee6c-13
0.213

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.212

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.211

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.211

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.210

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.207

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.207

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.207

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.207

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.204

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.204

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.204

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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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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.203

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

MED-UNK-28939ac5-5
0.203

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

MAK-UNK-849bee6c-8
0.202

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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

MAK-UNK-849bee6c-17
0.200

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

MAK-UNK-849bee6c-3
0.200

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

MAK-UNK-849bee6c-15
0.198

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.194

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.194

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.192

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.192

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.192

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.192

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.190

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.190

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.190

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.188

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

MAR-TRE-c317dd82-28
0.187

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.185

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.185

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.185

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.185

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.184

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.184

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

AAR-RCN-67438d21-1
0.183

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.183

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.181

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.181

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.178

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.178

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.177

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

MAK-UNK-72659d64-9
0.176

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O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1

LON-WEI-4d77710c-71
0.175

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O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1

LON-WEI-5e7d1b3e-71
0.175

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.175

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.175

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.175

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.175

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.174

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

MAR-TRE-0fda4e82-77
0.173

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.173

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N#Cc1ccncc1-c1ccc(S(N)(=O)=O)c(C(N)=O)c1

SAD-SAT-89668ff1-5
0.173

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.173

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.173

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Nc1cncc2ccncc12

EDJ-MED-305b0cb7-1
0.172

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N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

FAB-UNK-7ad5ab26-2
0.172

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.172

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.172

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

MAK-UNK-72659d64-2
0.172

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N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1

MAR-TRE-1c920f6f-27
0.171

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

TRY-UNI-1fd04853-2
0.171

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.169

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Discussion:

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