Molecule Details

MAK-UNK-ed378e62-41 View Submission
N#Cc1ncc(Sc2cncnc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Sc2cncnc2)cn1
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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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.511

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.500

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.452

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.444

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.429

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.422

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.413

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.404

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.385

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.385

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.385

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.350

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.350

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.326

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.326

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.326

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.307

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.302

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.300

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.282

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.278

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.278

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.278

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.275

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.273

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

AAR-RCN-67438d21-1
0.269

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

MAK-UNK-72659d64-3
0.264

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

MAK-UNK-72659d64-6
0.263

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

MAK-UNK-72659d64-7
0.259

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.250

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.250

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

MAK-UNK-72659d64-2
0.250

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.241

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.237

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.237

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.234

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.227

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.227

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.226

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.224

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.222

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

MAR-TRE-a9136c7b-43
0.221

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.220

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

MAK-UNK-7732b35b-11
0.218

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

MAR-TRE-c317dd82-28
0.217

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.216

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.214

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.214

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.213

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.212

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.212

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.211

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

MAK-UNK-7732b35b-12
0.211

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

MAK-UNK-72659d64-9
0.210

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Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.209

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

MAK-UNK-72659d64-15
0.209

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.209

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N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.209

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.209

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.208

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.207

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.206

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.205

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.205

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.204

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.203

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.203

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.203

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.203

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N#Cc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-9
0.203

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.200

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.200

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

MAK-UNK-72659d64-11
0.200

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N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.197

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N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-84
0.197

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Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.197

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.197

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.197

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N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-43
0.197

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.197

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.197

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.197

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.197

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.197

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.196

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

JUL-TUD-06b2044f-91
0.195

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O=C(NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)c1cncnc1

MAR-TRE-66ac689e-4
0.195

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N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.194

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CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.194

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.194

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.193

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.191

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

MAK-UNK-7732b35b-33
0.190

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O=C(NS(=O)(=O)c1ccc(Sc2ccccc2C(=O)O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-5
0.190

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.190

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.190

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.189

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.189

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.188

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N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.188

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Discussion:

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