Molecular Properties | |
SMILES: | CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c(=O)c1C#N |
MW: | 342.12 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 98.64 |
cLogP: | 2.55 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7838156694 |
MolPort: | MolPort-000-614-345 |
cyano_pyridone_B(27)
MAR-TRE-0fda4e82-96
0.730
MAR-TRE-6c5ef77a-92
0.707
MAR-TRE-6c5ef77a-16
0.688
MAR-TRE-0fda4e82-100
0.684
MAR-TRE-6c5ef77a-24
0.679
MAR-TRE-6c5ef77a-12
0.662
MAR-TRE-0fda4e82-60
0.658
MAR-TRE-a3327163-92
0.605
MAR-TRE-0fda4e82-67
0.595
MAR-TRE-6c5ef77a-4
0.544
MAR-TRE-6c5ef77a-3
0.543
MAR-TRE-0fda4e82-70
0.539
MAR-TRE-a3327163-36
0.536
MAR-TRE-6c5ef77a-23
0.533
MAR-TRE-6c5ef77a-2
0.529
MAR-TRE-0fda4e82-24
0.529
MAR-TRE-6c5ef77a-10
0.526
MAR-TRE-0fda4e82-2
0.512
MAR-TRE-0fda4e82-40
0.500
MAR-TRE-6c5ef77a-15
0.494
MAR-TRE-a3327163-76
0.466
MAR-TRE-14ce9fd6-27
0.465
MAR-TRE-0fda4e82-91
0.449
MAR-TRE-6c5ef77a-86
0.433
MAR-TRE-0fda4e82-93
0.433
MAR-TRE-0fda4e82-10
0.430
MAR-TRE-6c5ef77a-85
0.429
MAR-TRE-0fda4e82-85
0.419
MAR-TRE-0fda4e82-73
0.417
MAR-TRE-a3327163-75
0.389
MAR-TRE-fd17a9b8-12
0.383
MAR-TRE-1c920f6f-95
0.376
MAR-TRE-6c5ef77a-82
0.370
MAR-TRE-1c920f6f-20
0.355
MAR-TRE-1c920f6f-65
0.355
MAR-TRE-f5c2d31c-6
0.354
MAR-TRE-6c5ef77a-47
0.354
MAR-TRE-6c5ef77a-74
0.348
MAR-TRE-1c920f6f-26
0.347
MAR-TRE-a3327163-88
0.344
MAR-TRE-1c920f6f-100
0.344
MAR-TRE-1c920f6f-30
0.344
MAR-TRE-a3327163-2
0.337
MAR-TRE-6c5ef77a-32
0.333
MAR-TRE-0fda4e82-14
0.330
MAR-TRE-a3327163-82
0.326
MAR-TRE-6c5ef77a-17
0.324
MAR-TRE-6c5ef77a-55
0.320
MAR-TRE-0fda4e82-59
0.320
MAR-TRE-0fda4e82-31
0.316
MAR-TRE-14ce9fd6-37
0.316
MAR-TRE-14ce9fd6-43
0.316
MAR-TRE-a3327163-43
0.315
MAR-TRE-a3327163-32
0.315
MAR-TRE-a3327163-27
0.312
MAR-TRE-0fda4e82-61
0.309
MAR-TRE-a3327163-80
0.305
MAR-TRE-a3327163-71
0.304
MAR-TRE-0fda4e82-11
0.303
MAR-TRE-0fda4e82-72
0.300
MAR-TRE-0fda4e82-81
0.300
MAR-TRE-6c5ef77a-35
0.297
MAR-TRE-a3327163-42
0.297
MAR-TRE-fd17a9b8-97
0.296
CAS-DEP-751a2458-5
0.294
MAR-LAB-ff9967db-25
0.291
MAR-TRE-6c5ef77a-46
0.289
MAR-TRE-6c5ef77a-67
0.289
MAR-TRE-f5c2d31c-97
0.287
MAR-TRE-6c5ef77a-45
0.287
MAR-TRE-6c5ef77a-58
0.287
MAR-TRE-1c920f6f-44
0.286
MAR-TRE-1c920f6f-75
0.286
MAR-TRE-14ce9fd6-7
0.286
MAR-TRE-1c920f6f-19
0.286
MAR-TRE-0fda4e82-47
0.286
MAR-TRE-6c5ef77a-66
0.284
MAR-TRE-a3327163-29
0.284
MAR-TRE-7f7bb9f0-42
0.283
MAR-TRE-6c5ef77a-64
0.283
MAR-TRE-a3327163-53
0.283
MAR-TRE-f5c2d31c-44
0.283
MAR-TRE-0fda4e82-56
0.283
MAR-TRE-f5c2d31c-76
0.281
MAR-TRE-14ce9fd6-6
0.280
MAR-TRE-6c5ef77a-51
0.277
MAR-TRE-0fda4e82-29
0.277
MAR-TRE-0fda4e82-18
0.276
MAR-TRE-14ce9fd6-59
0.274
MAR-TRE-1c920f6f-47
0.274
MAR-TRE-0fda4e82-76
0.273
MAR-TRE-a3327163-18
0.267
MAR-TRE-a3327163-6
0.266
MAR-TRE-f5c2d31c-10
0.264
MAR-TRE-f5c2d31c-99
0.259
TRY-UNI-bbd40bb4-2
0.259
MAR-TRE-14ce9fd6-78
0.259
MAR-TRE-a3327163-11
0.258
MAR-TRE-f5c2d31c-15
0.257
MAR-TRE-6c5ef77a-29
0.257