Molecular Properties | |
SMILES: | CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N |
MW: | 328.1 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 98.64 |
cLogP: | 2.24 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8300104863 |
MolPort: | MolPort-000-614-317 |
cyano_pyridone_B(27)
MAR-TRE-6c5ef77a-92
0.797
MAR-TRE-6c5ef77a-16
0.775
MAR-TRE-6c5ef77a-12
0.743
MAR-TRE-0fda4e82-94
0.730
MAR-TRE-0fda4e82-100
0.722
MAR-TRE-6c5ef77a-24
0.650
MAR-TRE-0fda4e82-60
0.628
MAR-TRE-a3327163-92
0.615
MAR-TRE-0fda4e82-67
0.605
MAR-TRE-0fda4e82-91
0.603
MAR-TRE-6c5ef77a-4
0.573
MAR-TRE-0fda4e82-70
0.565
MAR-TRE-6c5ef77a-23
0.563
MAR-TRE-a3327163-36
0.562
MAR-TRE-6c5ef77a-2
0.556
MAR-TRE-6c5ef77a-10
0.556
MAR-TRE-0fda4e82-24
0.554
MAR-TRE-6c5ef77a-3
0.551
MAR-TRE-0fda4e82-2
0.537
MAR-TRE-0fda4e82-40
0.526
MAR-TRE-6c5ef77a-15
0.520
MAR-TRE-a3327163-76
0.488
MAR-TRE-6c5ef77a-86
0.471
MAR-TRE-0fda4e82-93
0.471
MAR-TRE-6c5ef77a-85
0.465
MAR-TRE-0fda4e82-10
0.433
MAR-TRE-0fda4e82-73
0.419
MAR-TRE-14ce9fd6-78
0.411
MAR-TRE-0fda4e82-85
0.407
MAR-TRE-1c920f6f-65
0.402
MAR-TRE-a3327163-75
0.391
MAR-TRE-6c5ef77a-82
0.385
MAR-TRE-6c5ef77a-74
0.379
MAR-TRE-0fda4e82-14
0.378
MAR-TRE-1c920f6f-20
0.371
MAR-TRE-1c920f6f-95
0.363
MAR-TRE-6c5ef77a-32
0.362
MAR-TRE-a3327163-43
0.360
MAR-TRE-a3327163-32
0.360
MAR-TRE-1c920f6f-100
0.360
MAR-TRE-a3327163-88
0.360
MAR-TRE-fd17a9b8-12
0.355
MAR-TRE-a3327163-2
0.351
MAR-TRE-0fda4e82-11
0.349
MAR-TRE-0fda4e82-81
0.345
MAR-TRE-0fda4e82-31
0.344
MAR-TRE-a3327163-71
0.344
JOH-UNI-c7afdb96-11
0.342
MAR-TRE-a3327163-42
0.341
MAR-TRE-a3327163-82
0.341
MAR-TRE-0fda4e82-72
0.340
MAR-TRE-6c5ef77a-35
0.337
MAR-TRE-6c5ef77a-67
0.330
MAR-TRE-f5c2d31c-6
0.326
MAR-TRE-6c5ef77a-47
0.326
MAR-TRE-6c5ef77a-58
0.326
MAR-TRE-6c5ef77a-66
0.326
MAR-TRE-a3327163-53
0.326
MAR-TRE-0fda4e82-56
0.326
MAR-TRE-6c5ef77a-64
0.323
MAR-TRE-14ce9fd6-59
0.321
MAR-TRE-fd17a9b8-97
0.320
MAR-TRE-1c920f6f-47
0.315
MAR-TRE-1c920f6f-75
0.314
MAR-TRE-0fda4e82-76
0.312
MAR-TRE-a3327163-27
0.311
MAR-TRE-0fda4e82-61
0.308
MAR-TRE-f5c2d31c-76
0.308
MAR-TRE-f5c2d31c-10
0.306
MAR-TRE-14ce9fd6-43
0.301
MAR-TRE-14ce9fd6-27
0.298
MAR-TRE-6a44bbf2-12
0.298
MAR-TRE-6c5ef77a-17
0.297
MAR-TRE-f5c2d31c-44
0.295
MAR-TRE-6c5ef77a-55
0.294
MAR-TRE-7f7bb9f0-42
0.294
MAR-TRE-0fda4e82-59
0.293
MAR-TRE-a3327163-40
0.293
MAR-TRE-1c920f6f-42
0.292
MAR-TRE-a3327163-80
0.290
MAR-TRE-14ce9fd6-37
0.289
MAR-TRE-3e4e6814-48
0.288
MAR-TRE-a3327163-54
0.287
MAR-TRE-04c86cea-67
0.287
MAR-TRE-14ce9fd6-7
0.284
MAR-TRE-1c920f6f-19
0.284
MAR-TRE-14ce9fd6-6
0.279
MAR-TRE-1c920f6f-26
0.278
MAR-TRE-1c920f6f-30
0.276
MAR-TRE-a3327163-48
0.275
MAR-TRE-14ce9fd6-68
0.275
MAR-TRE-1c920f6f-97
0.275
MAR-TRE-0fda4e82-18
0.275
MAR-TRE-f5c2d31c-17
0.271
MAR-TRE-a3327163-29
0.269
MAR-TRE-6c5ef77a-37
0.266
MAR-TRE-a3327163-20
0.266
MAR-LAB-ff9967db-21
0.264
MAR-TRE-6c5ef77a-46
0.260
MAR-TRE-6c5ef77a-45
0.260