Molecule Details

MAK-UNK-ed378e62-8 View Submission
CSc1cnc(C#N)nc1
Molecular Properties
SMILES:
CSc1cnc(C#N)nc1
MW: 151.02
Fraction sp3: 0.17
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 49.57
cLogP: 1.07
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-7685558020

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.500

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.469

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.469

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.469

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.429

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.429

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.429

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.424

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.424

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.419

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.400

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.385

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.372

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.357

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.349

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.349

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.344

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

AAR-RCN-67438d21-1
0.341

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.333

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

MAK-UNK-72659d64-7
0.326

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.318

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.318

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.312

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.308

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.306

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

MAK-UNK-72659d64-3
0.304

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.300

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

MAK-UNK-72659d64-6
0.300

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.292

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.292

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.292

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.292

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.286

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

MAK-UNK-72659d64-2
0.286

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.286

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.279

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.275

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.270

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.268

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.263

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

MAK-UNK-72659d64-15
0.254

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.250

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.250

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.247

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.244

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.239

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.234

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

MAK-UNK-7732b35b-11
0.224

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

MAK-UNK-72659d64-11
0.224

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

MAK-UNK-72659d64-13
0.224

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.222

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.218

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.216

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

MAK-UNK-72659d64-9
0.214

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

MAR-TRE-6c5ef77a-89
0.212

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.211

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.211

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.209

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CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-85
0.207

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.205

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.204

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

MAK-UNK-9955b1f3-5
0.204

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.204

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.204

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.203

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.203

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

MAK-UNK-849bee6c-14
0.203

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.200

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.200

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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

MAK-UNK-849bee6c-7
0.197

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

MAK-UNK-7732b35b-32
0.196

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

MAK-UNK-72659d64-5
0.196

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

MAK-UNK-72659d64-14
0.196

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

MAK-UNK-9955b1f3-10
0.196

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

MAK-UNK-849bee6c-9
0.194

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

MAK-UNK-7732b35b-33
0.193

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.193

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.193

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.193

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

MAR-TRE-a3327163-24
0.192

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

MAK-UNK-7732b35b-12
0.192

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.192

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

MAK-UNK-9955b1f3-17
0.192

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.190

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.190

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.190

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.189

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.189

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

MAR-TRE-a3327163-37
0.189

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.189

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.188

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.188

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

MAK-UNK-72659d64-8
0.186

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.185

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

MAK-UNK-72659d64-1
0.185

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.185

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.185

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

MAK-UNK-7732b35b-13
0.184

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Discussion:

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