Molecule Details

MAK-UNK-ed378e62-42 View Submission
N#Cc1ncc(Nc2cncnc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Nc2cncnc2)cn1
MW: 198.07
Fraction sp3: 0.0
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 87.38
cLogP: 0.88
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.489

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.487

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.444

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.442

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.429

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.413

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.404

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.396

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.375

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.375

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

MAK-UNK-72659d64-3
0.360

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.349

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.349

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.349

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.341

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.341

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.341

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.303

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.294

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

MAK-UNK-72659d64-2
0.291

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

AAR-RCN-67438d21-1
0.288

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.278

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.277

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.275

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

MAR-TRE-85681e92-37
0.270

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.269

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.269

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.268

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.268

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.268

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.264

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O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-14
0.260

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

MAR-TRE-85681e92-52
0.258

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.255

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

MAK-UNK-72659d64-7
0.255

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O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.250

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.250

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.250

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.250

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.250

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OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O

MAR-TRE-85681e92-16
0.247

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.246

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.246

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.244

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OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.244

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NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1

MAR-TRE-85681e92-100
0.243

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.241

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

MAK-UNK-72659d64-6
0.237

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.237

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.237

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.235

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

MAK-UNK-72659d64-11
0.234

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.234

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.233

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O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.233

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.231

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OCC1CCC(n2cnc3c(Nc4cncnc4)ncnc32)O1

MAR-TRE-85681e92-54
0.231

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.230

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.229

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OCC(O)C(O)C(O)C(O)CNc1cncnc1

MAR-TRE-85681e92-97
0.228

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O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.228

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O=c1[nH]c(Nc2cncnc2)nc2c1ncn2C1CC(O)C(CO)O1

MAR-TRE-85681e92-31
0.226

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.226

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OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.225

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.224

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O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.224

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.222

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.220

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.219

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

TRY-UNI-bbd40bb4-1
0.218

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

MAR-TRE-a9136c7b-43
0.217

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.217

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.217

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.215

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

MAR-TRE-c317dd82-28
0.214

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.213

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Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.212

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.210

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.210

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.210

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.210

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.209

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.209

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O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.209

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O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1

MAR-TRE-85681e92-34
0.209

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

MAR-TRE-92684b97-21
0.209

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.208

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.208

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.208

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.207

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

MAK-UNK-7732b35b-12
0.207

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.206

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

MAK-UNK-72659d64-9
0.206

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.206

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

MAR-TRE-be9ff7d2-31
0.206

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

MAR-TRE-c317dd82-53
0.206

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

MAK-UNK-72659d64-15
0.206

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

MAR-TRE-92684b97-60
0.206

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

MAR-TRE-a9136c7b-39
0.206

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

MAR-TRE-8190bb11-44
0.206

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Discussion:

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