Molecule Details

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

View

CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.517

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.491

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.483

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

MAK-UNK-7732b35b-33
0.403

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.390

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

MAK-UNK-72659d64-5
0.387

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.381

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.381

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

MAK-UNK-849bee6c-15
0.365

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.346

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.346

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.339

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.327

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.321

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.316

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

MAK-UNK-72659d64-8
0.309

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.306

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.305

View
N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.302

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.299

View
N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.299

View
N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.299

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.292

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.286

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.273

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.270

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.269

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.269

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.269

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.266

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.266

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

MAK-UNK-72659d64-4
0.261

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

MAK-UNK-72659d64-1
0.258

View
CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.253

View
N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.247

View
N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.246

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.240

View
CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.238

View
N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.235

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.232

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.227

View
Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.226

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.224

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

MAK-UNK-849bee6c-2
0.223

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.222

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.222

View
N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.217

View
N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.217

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

MAK-UNK-72659d64-14
0.212

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

MAK-UNK-72659d64-7
0.212

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

MAK-UNK-7732b35b-32
0.211

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

MAK-UNK-849bee6c-3
0.211

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.211

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.211

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.211

View
Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.210

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

MAK-UNK-849bee6c-6
0.207

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.206

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.206

View
Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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

MAK-UNK-72659d64-6
0.200

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

MAK-UNK-72659d64-16
0.200

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.200

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

MAK-UNK-72659d64-13
0.200

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.200

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

MAK-UNK-849bee6c-13
0.198

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

MAK-UNK-849bee6c-17
0.198

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

MAK-UNK-72659d64-15
0.192

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

ABI-SAT-ddc50085-4
0.191

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.191

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

MAR-TRE-6c5ef77a-98
0.190

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.190

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

MAK-UNK-849bee6c-8
0.188

View
COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.186

View
Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.185

View
COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.184

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

ALP-POS-a3de0cb1-7
0.184

View
COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.183

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

MAK-UNK-9955b1f3-5
0.183

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

VIK-SYN-9a3d118a-8
0.183

View
CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.183

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

NJA-MAN-00c90aa2-6
0.183

View
N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.182

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

PET-UNK-55f647aa-3
0.182

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

MAR-TRE-a3327163-90
0.181

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

PET-UNK-55f647aa-2
0.180

View
CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.179

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

DRV-UNK-7620afc8-1
0.179

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.179

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.179

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.177

View
CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.177

View
O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1

UNK-UNK-2ede4078-44
0.177

View
COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.176

View
Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.176

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

MAK-UNK-72659d64-9
0.176

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.175

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

PET-UNK-1901c25b-1
0.175

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

MAR-TRE-a3327163-20
0.174

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

MAR-TRE-6c5ef77a-37
0.174

View

Discussion: