Molecule Details

MAK-UNK-4b073b5c-6 View Submission
N#Cc1nc1=O
Molecular Properties
SMILES:
N#Cc1nc1=O
MW: 80.0
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 53.75
cLogP: -0.81
Covalent Warhead: ✗
Covalent Fragment: ✔️

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

View

N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.318

View
N#CC1=NNC1O

ABI-SAT-95eab675-2
0.269

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.261

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

MAR-TRE-6c5ef77a-98
0.250

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

ABI-SAT-ddc50085-4
0.244

View
N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.242

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

AAR-RCN-8752a6eb-1
0.241

View
O=c1nn1

MAK-UNK-4b073b5c-5
0.235

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.233

View
N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.233

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.231

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

DRV-UNK-7620afc8-1
0.225

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.222

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

AAR-RCN-748c104b-1
0.219

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.219

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.212

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.212

View
Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.212

View
O=c1cn1

MAK-UNK-4b073b5c-1
0.211

View
CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.209

View
CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.207

View
Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.207

View
N#Cc1nncs1

MAK-UNK-987948f6-14
0.207

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.207

View
N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.207

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.206

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

MAK-UNK-7732b35b-5
0.206

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.206

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.200

View
N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.200

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.200

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.200

View
N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.200

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.200

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.200

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.200

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.200

View
N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.196

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.194

View
N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.194

View
Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.191

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

MAK-UNK-72659d64-14
0.190

View
N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.190

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.189

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

AAR-RCN-9f0de475-1
0.189

View
CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-23
0.189

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

MAR-TRE-a3327163-24
0.186

View
CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.185

View
N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.185

View
N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.185

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.185

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.184

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.184

View
N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.184

View
N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.184

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.182

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.182

View
N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.182

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.182

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

MAR-TRE-a3327163-37
0.182

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.182

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.182

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

MAR-TRE-6c5ef77a-89
0.182

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

MAR-TRE-1c920f6f-85
0.180

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.179

View
N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.179

View
Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.179

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.179

View
CCc1nc(SCC(=O)OC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-15
0.179

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

MAK-UNK-72659d64-1
0.178

View
N#CCl

MAK-UNK-4b073b5c-9
0.176

View
CC#N

MAK-UNK-4b073b5c-7
0.176

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

MAR-TRE-4f39ef4a-36
0.176

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.175

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

MAK-UNK-72659d64-16
0.174

View
N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.174

View
Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.174

View
Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.174

View
N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.173

View
Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.173

View
N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.172

View
N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.172

View
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1
0.172

View
Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.171

View
CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.171

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

AAR-RCN-67438d21-1
0.171

View
COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.171

View
N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.171

View
N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.170

View
COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.170

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.170

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.170

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

MAR-TRE-1c920f6f-78
0.170

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.170

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.170

View
N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.169

View
Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.169

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

MAK-UNK-72659d64-15
0.167

View
CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.167

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

MAR-TRE-6c5ef77a-70
0.167

View

Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 06:26:43 +0000