Molecule Details

MAK-UNK-ed378e62-25 View Submission
CN(c1ccsc1)c1ccnc(C#N)n1
Molecular Properties
SMILES:
CN(c1ccsc1)c1ccnc(C#N)n1
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(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.517

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.491

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.483

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

MAK-UNK-7732b35b-33
0.403

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.390

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

MAK-UNK-72659d64-5
0.387

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.381

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.381

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

MAK-UNK-849bee6c-15
0.365

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.346

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.346

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.339

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.327

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.321

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.316

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

MAK-UNK-72659d64-8
0.309

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.306

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.305

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.302

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.299

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.299

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.299

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.292

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.286

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.273

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.270

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.269

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.269

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.269

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.266

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.266

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

MAK-UNK-72659d64-4
0.261

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

MAK-UNK-72659d64-1
0.258

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CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.253

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.247

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.246

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.240

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.238

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.235

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.232

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.227

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.226

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.224

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

MAK-UNK-849bee6c-2
0.223

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.222

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.222

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.217

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.217

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

MAK-UNK-72659d64-14
0.212

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

MAK-UNK-72659d64-7
0.212

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

MAK-UNK-7732b35b-32
0.211

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.211

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.211

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.211

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

MAK-UNK-849bee6c-3
0.211

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.210

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

MAK-UNK-849bee6c-6
0.207

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.206

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.206

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.200

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.200

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

MAK-UNK-72659d64-13
0.200

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

MAK-UNK-72659d64-6
0.200

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

MAK-UNK-72659d64-16
0.200

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

MAK-UNK-849bee6c-13
0.198

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

MAK-UNK-849bee6c-17
0.198

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

MAK-UNK-72659d64-15
0.192

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.191

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

ABI-SAT-ddc50085-4
0.191

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.190

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.190

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

MAK-UNK-849bee6c-8
0.188

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.186

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.185

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.184

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

ALP-POS-a3de0cb1-7
0.184

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.183

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

MAK-UNK-9955b1f3-5
0.183

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

VIK-SYN-9a3d118a-8
0.183

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.183

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.183

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.182

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.182

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

MAR-TRE-a3327163-90
0.181

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

PET-UNK-55f647aa-2
0.180

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.179

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

DRV-UNK-7620afc8-1
0.179

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.179

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.179

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.177

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.177

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O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1

UNK-UNK-2ede4078-44
0.177

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.176

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.176

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

MAK-UNK-72659d64-9
0.176

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.175

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1

PET-UNK-1901c25b-1
0.175

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.174

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

MAR-TRE-a3327163-20
0.174

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Discussion:

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