Molecule Details

MAK-UNK-ed378e62-2 View Submission
Cc1cnc(C#N)nc1
Molecular Properties
SMILES:
Cc1cnc(C#N)nc1
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: EN300-116958
Enamine SCR: Z1255367306
Mcule: MCULE-8118107412
MolPort: MolPort-004-758-989

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

AAR-POS-0daf6b7e-21

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.469

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.469

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.469

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.469

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.467

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.467

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.467

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.467

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.379

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.378

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

AAR-RCN-67438d21-1
0.366

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.366

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.364

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.350

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.350

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

MAK-UNK-72659d64-7
0.349

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.341

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.341

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.341

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.341

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.341

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.333

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.333

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

MAK-UNK-72659d64-3
0.326

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.324

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.319

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

MAK-UNK-72659d64-6
0.319

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.318

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.311

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.311

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.311

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.304

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.304

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.304

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

MAK-UNK-72659d64-2
0.304

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.300

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.297

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.294

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.270

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.270

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.262

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.262

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.262

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

MAK-UNK-72659d64-15
0.246

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.242

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

MAK-UNK-7732b35b-11
0.239

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

MAK-UNK-72659d64-11
0.236

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

MAK-UNK-72659d64-13
0.236

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.234

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.229

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.229

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.227

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

MAK-UNK-7732b35b-33
0.226

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

MAK-UNK-72659d64-9
0.226

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.225

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.224

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.222

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.220

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.216

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.216

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

MAK-UNK-72659d64-16
0.216

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CN=C(NC#N)NCCSCc1nc[nH]c1C

KEI-TRE-6cfd789b-3
0.213

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.212

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.212

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.211

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

AAR-RCN-9f0de475-1
0.209

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

MAK-UNK-72659d64-14
0.208

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.208

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

MAK-UNK-72659d64-5
0.208

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

MAK-UNK-7732b35b-32
0.208

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.207

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.206

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

MAK-UNK-849bee6c-4
0.205

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

MAK-UNK-9955b1f3-17
0.204

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.204

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.204

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.204

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.203

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.203

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.203

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.200

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.200

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.200

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.200

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.196

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

MAK-UNK-72659d64-8
0.196

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.196

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

MAK-UNK-72659d64-1
0.196

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

MAK-UNK-7732b35b-13
0.196

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.196

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.195

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.195

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.195

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.194

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Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.194

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.194

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.193

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.192

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

MAR-TRE-a3327163-39
0.192

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O=c1cn1

MAK-UNK-4b073b5c-1
0.192

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Discussion:

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