Molecule Details

MAK-UNK-ed378e62-1 View Submission
Cc1ccnc(C#N)n1
Molecular Properties
SMILES:
Cc1ccnc(C#N)n1
MW: 119.05
Fraction sp3: 0.17
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 0.66
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-188660
Enamine SCR: Z1913661196
Mcule: MCULE-6815531865
MolPort: MolPort-004-758-611

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.500

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.500

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.486

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.474

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.462

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.412

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.375

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.370

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.362

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.362

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.360

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

MAK-UNK-72659d64-5
0.360

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

MAK-UNK-72659d64-1
0.354

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.347

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.346

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.346

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.340

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.340

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.340

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

MAK-UNK-72659d64-8
0.340

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.333

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

MAR-TRE-0fda4e82-77
0.328

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.327

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.327

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

MAK-UNK-72659d64-4
0.327

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.327

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.327

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.327

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.308

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

MAR-TRE-a3327163-43
0.306

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.304

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.297

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

MAR-TRE-a3327163-20
0.297

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.275

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.275

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.275

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.275

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.263

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.263

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.263

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.260

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.256

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.255

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.244

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

MAK-UNK-849bee6c-2
0.244

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1

MAR-TRE-1c920f6f-4
0.241

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.238

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.237

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.233

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.233

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.231

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.231

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.231

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.229

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.229

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1

MAR-TRE-1c920f6f-5
0.229

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.227

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.225

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

MAK-UNK-849bee6c-15
0.225

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.224

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

AAR-RCN-67438d21-1
0.224

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

MAK-UNK-849bee6c-6
0.224

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.222

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.222

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.222

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.222

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.222

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.221

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

MAK-UNK-72659d64-13
0.220

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.220

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

MAK-UNK-7732b35b-11
0.220

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.217

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.217

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.216

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

MAK-UNK-72659d64-7
0.216

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

MAK-UNK-72659d64-14
0.216

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.216

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.216

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

MAK-UNK-849bee6c-8
0.215

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

MAK-UNK-849bee6c-3
0.212

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

MAK-UNK-849bee6c-13
0.212

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

MAK-UNK-849bee6c-17
0.212

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.212

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Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.212

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

ABI-SAT-ddc50085-4
0.212

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.212

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.212

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

MAK-UNK-9955b1f3-17
0.212

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.212

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.212

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.211

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

MAK-UNK-72659d64-9
0.211

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

MAK-UNK-72659d64-15
0.210

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.210

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.208

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.208

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.208

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.208

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.208

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.208

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Discussion:

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