Molecule Details

MAK-UNK-ed378e62-12 View Submission
N#Cc1nccc(Cc2ccncn2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Cc2ccncn2)n1
MW: 197.07
Fraction sp3: 0.1
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 75.35
cLogP: 0.73
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.474

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.418

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.407

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.397

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.390

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.390

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

MAK-UNK-72659d64-4
0.377

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

MAK-UNK-72659d64-8
0.365

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.347

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.340

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.340

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.340

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

MAK-UNK-72659d64-5
0.317

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.309

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.309

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

MAK-UNK-72659d64-1
0.290

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.283

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.274

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.274

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.273

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.269

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.269

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

MAK-UNK-849bee6c-8
0.261

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.254

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.254

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.254

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.239

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.233

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.215

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.212

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.212

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1

BAR-COM-4e090d3a-17
0.209

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.207

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

MAK-UNK-849bee6c-3
0.204

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

MAK-UNK-849bee6c-13
0.204

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

MAK-UNK-849bee6c-15
0.202

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

MAK-UNK-72659d64-9
0.200

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.200

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

MAK-UNK-849bee6c-6
0.200

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.200

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.200

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

MAK-UNK-72659d64-12
0.197

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.197

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.197

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.194

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

MAK-UNK-849bee6c-2
0.191

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

MAK-UNK-849bee6c-17
0.191

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

MAK-UNK-72659d64-16
0.191

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.190

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.189

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.189

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.189

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.189

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.189

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

MAK-UNK-7732b35b-11
0.188

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.187

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Cc1ccc2c(CN3C[C@@H](Cc4ccncn4)N(C(=O)CCl)C[C@H](n4c(C)nnc4C)C3)cc(C)cc2c1

INS-INS-9c68b1a9-1
0.186

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.185

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.185

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

MAK-UNK-72659d64-17
0.185

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.184

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.183

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.182

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

MAK-UNK-7732b35b-12
0.182

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.182

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CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.181

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

MAR-TRE-0fda4e82-77
0.179

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.179

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.179

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

MAK-UNK-72659d64-2
0.179

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.179

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.179

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.179

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CCNc1ncc(C#N)cc1Cc1ccc2c(n1)C(=O)NC2

MAK-UNK-516d8086-19
0.178

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.177

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.177

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.176

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

TRY-UNI-1fd04853-2
0.176

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.176

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

MAK-UNK-72659d64-11
0.176

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

MAK-UNK-72659d64-13
0.176

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.175

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.175

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N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1

JUL-TUD-06b2044f-91
0.174

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

MAK-UNK-72659d64-6
0.174

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

MAK-UNK-72659d64-10
0.172

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

AAR-RCN-67438d21-1
0.172

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.171

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.171

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.171

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.171

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.171

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.171

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.171

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.171

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O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.170

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Cc1ccncc1-n1cc(Cc2cccc(C#N)c2)nn1

ALP-POS-95b75b4d-12
0.170

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.170

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.170

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

MAK-UNK-72659d64-3
0.169

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Discussion:

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