Molecule Details

MAR-TRE-85681e92-25 View Submission
CC(O)C(O)c1cn(-c2cncnc2)c2nc(N)nc(=O)c-2n1
Molecular Properties
SMILES:
CC(O)C(O)c1cn(-c2cncnc2)c2nc(N)nc(=O)c-2n1
MW: 315.11
Fraction sp3: 0.23
HBA: 10
HBD: 3
Rotatable Bonds: 3
TPSA: 152.93
cLogP: -1.09
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

Cc1cn(-c2c[nH]nc2CCl)c2nc(N)nc(=O)c-2n1

MAR-TRE-423310b6-12
0.337

View
CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.233

View
Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-28
0.231

View
CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.227

View
Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.226

View
CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.224

View
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-15
0.221

View
O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1

MAR-TRE-85681e92-30
0.217

View
CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.216

View
CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-94
0.216

View
O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.215

View
COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.214

View
CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.213

View
Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.213

View
Cc1cn(C2CCC(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-23
0.213

View
COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.212

View
CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.211

View
CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.211

View
O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1

MAR-TRE-85681e92-21
0.211

View
O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.210

View
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.210

View
O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.208

View
O=C1NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-87
0.208

View
CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.207

View
CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.207

View
CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.204

View
Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.204

View
CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.203

View
O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.202

View
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.202

View
CC(O)C(O)C1CNc2nc(N)nc(N)c2N1

MAR-TRE-3724962b-27
0.200

View
CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.200

View
CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.198

View
O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1

MAR-TRE-66ac689e-53
0.198

View
O=c1c(I)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-7
0.198

View
O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.198

View
O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-4
0.196

View
Cc1nc(C(NC(=O)c2cncnc2)c2cnn(C)c2)no1

MAR-TRE-c317dd82-97
0.196

View
O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-9
0.196

View
CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.196

View
Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.195

View
CC(O)C(NC(=O)Cc1cncnc1)N(C)C

MAK-UNK-748f8b7a-12
0.195

View
CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.195

View
O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.195

View
COC(=O)C(NC(=O)CNC(=O)c1cncnc1)C(C)C

MAR-TRE-e82e6c98-77
0.193

View
CC/C(N)=N\c1cncnc1

SUG-SAT-424020ef-1
0.192

View
COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-66ac689e-23
0.191

View
NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.190

View
COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.189

View
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.189

View
COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-c317dd82-48
0.188

View
CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.188

View
Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.188

View
NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.187

View
CC(NC(=O)c1cncnc1)c1cccc(N2CCOC2=O)c1

MAR-TRE-799db12b-45
0.186

View
Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.186

View
CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.186

View
Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O

MAR-TRE-e82e6c98-64
0.186

View
O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.186

View
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-3
0.186

View
O=c1c(F)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-19
0.186

View
O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.186

View
O=c1c(Br)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-13
0.186

View
O=c1c(I)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-18
0.186

View
CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.185

View
CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(O)c1c(F)cccc1F

UNK-CYC-68f84b31-14
0.185

View
CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-55
0.185

View
O=c1c(F)cn(C2CCCO2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-48
0.185

View
CC(C)c1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-e82e6c98-69
0.184

View
COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.184

View
COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.184

View
O=C(Nc1cncn1-c1cncnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-3
0.183

View
COC(=O)CN1CC2(NC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-3
0.183

View
COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-c317dd82-94
0.183

View
Cc1nc(C(C)C)sc1C(=O)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-98
0.183

View
Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1

MAR-TRE-e82e6c98-11
0.183

View
CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.182

View
CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.182

View
COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncnc1

MAR-TRE-a9136c7b-12
0.182

View
Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.181

View
CCOC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-13
0.181

View
COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.181

View
CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.181

View
Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1

MAR-TRE-66ac689e-100
0.181

View
Nc1cncnc1

AAR-POS-d2a4d1df-18
0.180

View
Cc1sc(NC(=O)c2cncnc2)nc1-c1ccc2c(c1)NC(=O)CO2

MAR-TRE-a9136c7b-53
0.180

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.180

View
CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1

MAR-TRE-3724962b-17
0.180

View
O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-18
0.179

View
C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.179

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.179

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.179

View
C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.179

View
O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.179

View
CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12

MAR-TRE-66ac689e-52
0.178

View
Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.178

View
COc1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-57
0.178

View
CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.178

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.178

View
NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.177

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000