Molecule Details

MAK-UNK-ed378e62-37 View Submission
CN(c1cnc(C#N)nc1)c1ccsc1
Molecular Properties
SMILES:
CN(c1cnc(C#N)nc1)c1ccsc1
MW: 216.05
Fraction sp3: 0.1
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 52.81
cLogP: 2.18
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.532

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.500

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.491

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

MAK-UNK-7732b35b-33
0.473

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.442

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.420

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.415

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.415

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.396

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

MAK-UNK-72659d64-7
0.370

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.370

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.364

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

MAK-UNK-849bee6c-14
0.342

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.340

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.340

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.333

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.333

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.315

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.312

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.310

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.310

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.310

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.304

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.304

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.304

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.293

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.286

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

MAK-UNK-72659d64-6
0.279

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.279

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.273

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.273

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.271

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.268

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.266

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.264

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

AAR-RCN-67438d21-1
0.263

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.262

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.258

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.258

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.255

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

MAK-UNK-849bee6c-4
0.253

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

MAK-UNK-7732b35b-32
0.250

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.250

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.246

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.246

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.246

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.244

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

MAK-UNK-849bee6c-7
0.241

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

MAK-UNK-72659d64-3
0.237

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.236

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

MAK-UNK-72659d64-13
0.235

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.232

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.231

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.231

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.231

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.228

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

MAK-UNK-72659d64-2
0.226

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

MAK-UNK-72659d64-15
0.225

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.224

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.224

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

MAK-UNK-849bee6c-16
0.224

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

MAK-UNK-849bee6c-9
0.222

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

MAK-UNK-9955b1f3-5
0.219

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.215

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

MAK-UNK-72659d64-5
0.212

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.212

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.212

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.211

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.209

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.209

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.209

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.203

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

MAK-UNK-72659d64-8
0.203

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.197

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.196

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

MAK-UNK-849bee6c-15
0.196

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.194

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

MAK-UNK-72659d64-14
0.194

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.191

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.190

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.190

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CNC(=O)N=[S@@](C)(=O)c1ccc(C(=O)OC)cn1

DAV-AUT-7eb4e0c3-3
0.188

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.188

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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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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.188

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.188

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.186

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CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.186

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.186

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CC(C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1)n1cnc(C#N)n1

MAT-POS-a3f7f96a-4
0.186

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.185

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.185

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.185

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

MAK-UNK-72659d64-11
0.183

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.183

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.183

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CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.182

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.182

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.182

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Discussion:

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