Molecule Details

MAK-UNK-ed378e62-16 View Submission
N#Cc1nccc(Sc2ccncn2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Sc2ccncn2)n1
MW: 215.03
Fraction sp3: 0.0
HBA: 6
HBD: 0
Rotatable Bonds: 2
TPSA: 75.35
cLogP: 1.29
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.469

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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(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.390

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.375

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

MAK-UNK-849bee6c-17
0.318

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.315

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.309

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.295

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.295

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.292

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.283

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

MAK-UNK-72659d64-5
0.277

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.273

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.273

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

MAK-UNK-72659d64-4
0.273

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

MAK-UNK-72659d64-1
0.270

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.269

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.257

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.254

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.254

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.250

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

MAK-UNK-72659d64-8
0.246

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.237

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.222

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

MAK-UNK-849bee6c-13
0.217

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.215

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.215

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.213

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.212

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.212

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.212

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.207

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.205

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.203

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.203

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.200

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.200

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.197

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.194

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.194

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.194

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

AAR-RCN-67438d21-1
0.190

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.190

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.190

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

MAK-UNK-849bee6c-6
0.187

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.185

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.185

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.185

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.184

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

MAK-UNK-72659d64-9
0.183

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.182

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.182

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.182

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.182

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

MAK-UNK-849bee6c-8
0.181

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

MAR-TRE-0fda4e82-77
0.179

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.179

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

MAK-UNK-849bee6c-3
0.179

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

MAK-UNK-849bee6c-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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N#Cc1ccc(CSc2nnc(-c3ccncc3)[nH]2)cc1

MAR-TRE-1c920f6f-39
0.177

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

MAR-TRE-c317dd82-28
0.177

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.177

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

MAK-UNK-849bee6c-15
0.177

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.176

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

MAR-TRE-fd17a9b8-23
0.174

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.174

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.172

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Clc1ccc(-c2ccnc3ncnn23)cc1

MAT-POS-b5746674-120
0.171

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.171

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.171

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.171

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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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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.169

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.169

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.169

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.167

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.167

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

LON-WEI-4d77710c-71
0.167

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

LON-WEI-5e7d1b3e-71
0.167

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

MAR-TRE-6c5ef77a-37
0.167

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.167

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N#CC1C=CC(c2cccnc2)=NC1=O

MAR-TRE-1c920f6f-64
0.167

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CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1

GAB-REV-df64cf17-8
0.165

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.165

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

MED-UNK-28939ac5-5
0.165

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.165

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.165

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.164

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Discussion:

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