Molecule Details

MAK-UNK-ed378e62-9 View Submission
CNc1ccnc(C#N)n1
Molecular Properties
SMILES:
CNc1ccnc(C#N)n1
MW: 134.06
Fraction sp3: 0.17
HBA: 4
HBD: 1
Rotatable Bonds: 1
TPSA: 61.6
cLogP: 0.39
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-38310815

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

AAR-POS-0daf6b7e-21

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

MAK-UNK-72659d64-1
0.500

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.489

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.486

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.474

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.474

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.460

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.460

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.419

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.419

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.375

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.360

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

MAK-UNK-72659d64-5
0.358

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

MAK-UNK-72659d64-4
0.352

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.340

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.340

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

MAK-UNK-72659d64-8
0.339

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.333

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.333

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.333

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.327

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.326

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.321

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.321

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.315

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.315

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

MAK-UNK-849bee6c-2
0.312

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.304

View
N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.304

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.300

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.300

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.300

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

MAK-UNK-849bee6c-3
0.295

View
N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.283

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

MAK-UNK-72659d64-10
0.280

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.279

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.279

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.279

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.268

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.268

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.268

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.259

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.254

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.250

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

MAK-UNK-72659d64-3
0.250

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

MAK-UNK-72659d64-7
0.245

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.241

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.241

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.241

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.240

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.238

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

MAK-UNK-72659d64-9
0.237

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.236

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.236

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

MAK-UNK-72659d64-2
0.236

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.235

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.235

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.235

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.235

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

MAK-UNK-72659d64-15
0.234

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.233

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

AAR-RCN-67438d21-1
0.231

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.231

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.229

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

MAK-UNK-849bee6c-15
0.229

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

MAK-UNK-72659d64-6
0.228

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.228

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

MAK-UNK-849bee6c-6
0.228

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

MAK-UNK-72659d64-11
0.226

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

MAK-UNK-72659d64-13
0.226

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.222

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

MAK-UNK-72659d64-17
0.222

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.222

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

MAK-UNK-849bee6c-8
0.220

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.218

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.218

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

MAK-UNK-849bee6c-17
0.217

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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(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.216

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.216

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

MAK-UNK-72659d64-12
0.214

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.214

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.214

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.214

View
N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.211

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.209

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

MAK-UNK-72659d64-16
0.207

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

MAK-UNK-72659d64-18
0.207

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.207

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.206

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.205

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.203

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.203

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

KEI-TRE-fa9ada3e-18
0.203

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Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.200

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.198

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.198

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

MAR-TRE-a3327163-43
0.197

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.197

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.196

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CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.195

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Discussion:

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