Molecule Details

MAK-UNK-ed378e62-21 View Submission
N#Cc1nccc(Nc2cccs2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Nc2cccs2)n1
MW: 202.03
Fraction sp3: 0.0
HBA: 5
HBD: 1
Rotatable Bonds: 2
TPSA: 61.6
cLogP: 2.15
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.509

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.482

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.460

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.455

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

MAK-UNK-72659d64-1
0.414

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.414

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.397

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.388

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.387

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.381

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.365

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.333

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.328

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.327

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.327

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

MAK-UNK-849bee6c-2
0.326

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

MAK-UNK-849bee6c-3
0.326

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.306

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

MAK-UNK-72659d64-4
0.303

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.299

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.298

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.298

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.298

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

MAK-UNK-72659d64-5
0.288

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.288

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.286

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.286

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.284

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.277

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

MAK-UNK-72659d64-8
0.275

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.273

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.270

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.268

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.254

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.254

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.254

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.250

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.250

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.250

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.246

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.237

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

MAK-UNK-7732b35b-32
0.232

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.226

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

MAK-UNK-72659d64-10
0.222

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

MAR-TRE-a3327163-20
0.220

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

MAK-UNK-72659d64-11
0.219

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

MAR-TRE-0fda4e82-63
0.218

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.217

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.217

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.217

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.215

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.214

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.212

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.212

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.212

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

MAK-UNK-72659d64-15
0.211

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

MAK-UNK-849bee6c-15
0.211

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.209

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.209

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

MAK-UNK-849bee6c-6
0.209

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.208

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.206

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.205

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.205

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.205

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.204

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.204

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.204

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.204

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.203

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
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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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.200

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

MAK-UNK-72659d64-3
0.200

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.200

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.200

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

MAK-UNK-849bee6c-13
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#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.200

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Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1

KEI-TRE-fa9ada3e-18
0.200

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.198

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Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

MAR-TRE-f5c2d31c-45
0.195

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.195

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

MAR-TRE-1c920f6f-47
0.195

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

MAK-UNK-72659d64-9
0.194

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.194

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.193

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.193

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.193

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.193

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.193

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

MAK-UNK-72659d64-2
0.191

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

MAK-UNK-72659d64-12
0.191

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.191

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.191

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.190

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

MAR-TRE-0fda4e82-77
0.190

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.190

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1

WAR-XCH-b6889685-33
0.190

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.188

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Discussion:

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