Molecule Details

MAK-UNK-7732b35b-1 View Submission
Cc1cnc(C#N)[nH]1
Molecular Properties
SMILES:
Cc1cnc(C#N)[nH]1
MW: 107.05
Fraction sp3: 0.2
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 52.47
cLogP: 0.59
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-313639
Enamine SCR: Z1203734733
Mcule: MCULE-3495887725
MolPort: MolPort-022-364-506

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

AAR-POS-0daf6b7e-21

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

MAK-UNK-7732b35b-11
0.415

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

MAK-UNK-7732b35b-13
0.366

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

MAK-UNK-7732b35b-32
0.354

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

MAK-UNK-7732b35b-33
0.347

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.341

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.340

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.333

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.333

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

MAK-UNK-7732b35b-12
0.333

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.324

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.319

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.316

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.312

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.312

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.306

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.306

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.297

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.297

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.297

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.282

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.282

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.278

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.263

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.256

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

MAK-UNK-9955b1f3-10
0.255

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.250

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.250

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.250

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.250

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.250

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.250

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.244

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.244

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.242

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.242

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.241

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.240

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.239

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.238

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

MAK-UNK-9955b1f3-17
0.224

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.222

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.222

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.222

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.222

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.219

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.214

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.214

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

AAR-RCN-67438d21-1
0.213

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

MAK-UNK-9955b1f3-9
0.212

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

MAK-UNK-9955b1f3-5
0.212

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.211

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.211

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

MAK-UNK-72659d64-3
0.208

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.208

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

AAR-RCN-9f0de475-1
0.205

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.205

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

MAK-UNK-72659d64-7
0.204

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

MAT-POS-b5746674-119
0.203

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.200

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.200

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.200

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.200

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.200

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.200

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.200

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

PET-SGC-cb62ec31-1
0.200

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.200

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.200

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.200

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.200

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.196

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N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.196

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.196

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.196

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.196

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.196

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.195

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.194

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.193

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.192

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.191

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.191

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.191

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Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-36
0.190

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.189

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.189

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

MAK-UNK-72659d64-6
0.189

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.189

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.189

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.188

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.188

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

MAR-TRE-85681e92-37
0.186

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CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.186

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.185

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O=c1cn1

MAK-UNK-4b073b5c-1
0.185

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.184

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.183

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.182

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N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1

MAK-UNK-9955b1f3-6
0.182

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.182

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Discussion:

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