Molecular Properties | |
SMILES: | CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N |
MW: | 341.08 |
Fraction sp3: | 0.24 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 7 |
TPSA: | 92.94 |
cLogP: | 2.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8177400212 |
MolPort: | MolPort-000-919-197 |
beta-keto/anhydride
Carboxylic acid esters
Ketones
aliphatic ketone not ring and not di-carbonyl
aliphatic ester, not lactones
Ketone
Ester
Long aliphatic chain
MAR-TRE-a3327163-6
0.451
MAR-TRE-6c5ef77a-37
0.430
MAR-TRE-fd17a9b8-23
0.400
MAR-TRE-14ce9fd6-48
0.398
MAR-TRE-1c920f6f-11
0.362
MAR-TRE-0fda4e82-13
0.359
MAR-TRE-a3327163-37
0.351
MAR-TRE-a3327163-8
0.349
MAR-TRE-a3327163-24
0.338
MAR-TRE-0fda4e82-63
0.330
MAR-TRE-0fda4e82-72
0.313
MAR-TRE-1c920f6f-15
0.312
MAR-TRE-14ce9fd6-4
0.310
MAR-TRE-1c920f6f-96
0.306
MAR-TRE-1c920f6f-17
0.305
MAR-TRE-0fda4e82-82
0.301
MAR-TRE-6c5ef77a-58
0.300
MAR-TRE-6c5ef77a-14
0.299
MAR-TRE-6c5ef77a-64
0.296
MAR-TRE-6c5ef77a-26
0.292
BEN-VAN-ed886787-11
0.289
MAR-TRE-6c5ef77a-20
0.289
MAR-TRE-a9136c7b-82
0.289
MAR-TRE-6c5ef77a-67
0.289
MAR-TRE-14ce9fd6-65
0.287
MAR-TRE-0fda4e82-6
0.287
MAR-TRE-14ce9fd6-83
0.287
MAR-TRE-0fda4e82-76
0.286
DAR-DIA-bd041b9b-26
0.283
ANT-DIA-3c79be55-2
0.281
MAR-TRE-6c5ef77a-96
0.277
MAR-TRE-1c920f6f-10
0.277
MAR-TRE-14ce9fd6-43
0.276
MAR-TRE-14ce9fd6-27
0.273
BEN-VAN-ed886787-13
0.272
NIM-UNI-36e12f95-5
0.271
MAR-TRE-6c5ef77a-93
0.271
MAR-TRE-a3327163-15
0.271
MAR-TRE-0fda4e82-89
0.270
MAR-TRE-6c5ef77a-33
0.270
MAR-TRE-0fda4e82-32
0.267
MAR-TRE-0fda4e82-90
0.267
MAR-TRE-c8530538-44
0.267
MAR-TRE-1c920f6f-26
0.267
MAR-TRE-14ce9fd6-42
0.267
MAR-TRE-1c920f6f-42
0.266
MAR-TRE-6c5ef77a-71
0.266
MAR-TRE-1c920f6f-81
0.265
MED-COV-4280ac29-28
0.265
MAR-TRE-14ce9fd6-37
0.265
MAR-TRE-1c920f6f-30
0.265
MAR-TRE-6c5ef77a-18
0.264
MAR-TRE-92684b97-59
0.261
MAR-TRE-a3327163-10
0.261
MAR-TRE-1c920f6f-3
0.260
MAR-TRE-1c920f6f-47
0.260
NIM-UNI-05f93fcc-6
0.260
MAR-TRE-0fda4e82-46
0.260
MAR-TRE-6c5ef77a-55
0.259
MAK-UNK-51bb34f9-3
0.259
MAR-TRE-6c5ef77a-31
0.258
BEN-DND-61647d40-8
0.258
MAR-TRE-6c5ef77a-66
0.258
MAR-TRE-6c5ef77a-5
0.258
MAR-TRE-14ce9fd6-1
0.258
MAR-TRE-c8530538-66
0.257
NIM-UNI-0ea3b7bf-3
0.257
MAR-TRE-2fd8122f-46
0.257
MAR-TRE-c8530538-64
0.257
MAR-TRE-a3327163-30
0.257
ALP-POS-88a7a97e-32
0.257
ARI-TAT-5792557e-12
0.256
MAR-TRE-85681e92-37
0.256
SAD-SAT-689b7d5a-6
0.255
MAR-TRE-1c920f6f-13
0.255
MED-COV-4280ac29-3
0.255
MAR-TRE-4f781e27-98
0.255
MAR-TRE-1c920f6f-64
0.253
STE-UNK-dfade101-1
0.253
ROM-UNK-ef52a3c9-1
0.253
NIM-UNI-bb9030bf-4
0.253
MAR-TRE-92684b97-21
0.253
MAR-TRE-a3327163-67
0.253
MAR-TRE-1c920f6f-74
0.253
NIM-UNI-7ba87d62-2
0.252
ALP-POS-88a7a97e-17
0.250
MAR-TRE-2fd8122f-68
0.250
MAR-TRE-6c5ef77a-46
0.250
WIL-UNI-5578df48-18
0.250
MAK-UNK-2c1752f0-1
0.250
MAR-TRE-1c920f6f-68
0.250
MAR-TRE-d0525fbf-93
0.250
MAR-TRE-a3327163-21
0.250
MAR-TRE-6c5ef77a-35
0.248
MAT-POS-b5746674-123
0.248
KEI-TRE-d5e2018a-67
0.248
MAR-TRE-a3327163-55
0.248
PEI-IMP-ca0b2813-4
0.248
MAR-TRE-a3327163-82
0.248
MAR-TRE-1c920f6f-56
0.248