Molecular Properties | |
SMILES: | COc1ccc(NC(=O)CSc2ncccc2C#N)cc1 |
MW: | 299.07 |
Fraction sp3: | 0.13 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 75.01 |
cLogP: | 2.69 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7844544813 |
MolPort: | MolPort-002-315-102 |
MAR-TRE-6c5ef77a-64
0.791
MAR-TRE-6c5ef77a-58
0.757
MAR-TRE-0fda4e82-76
0.750
MAR-TRE-1c920f6f-47
0.727
MAR-TRE-6c5ef77a-66
0.716
MAR-TRE-0fda4e82-72
0.708
MAR-TRE-1c920f6f-42
0.697
MAR-TRE-14ce9fd6-27
0.653
MAR-TRE-14ce9fd6-43
0.616
MAR-TRE-6c5ef77a-46
0.616
MAR-TRE-1c920f6f-26
0.613
MAR-TRE-1c920f6f-30
0.605
MAR-TRE-14ce9fd6-37
0.605
MAR-TRE-0fda4e82-47
0.587
MAR-TRE-1c920f6f-44
0.587
MAR-TRE-0fda4e82-29
0.584
MAR-TRE-6c5ef77a-51
0.584
MAR-TRE-6c5ef77a-55
0.573
MAR-TRE-6c5ef77a-14
0.566
MAR-TRE-a3327163-82
0.566
MAR-TRE-1c920f6f-3
0.562
MAR-TRE-6c5ef77a-26
0.560
MAR-TRE-0fda4e82-89
0.558
MAR-TRE-a3327163-71
0.556
MAR-TRE-a3327163-15
0.554
MAR-TRE-6c5ef77a-20
0.553
MAR-TRE-1c920f6f-74
0.539
MAR-TRE-6c5ef77a-33
0.538
MAR-TRE-a3327163-88
0.532
MAR-TRE-0fda4e82-90
0.532
MAR-TRE-6c5ef77a-96
0.525
MAR-TRE-a3327163-40
0.515
MAR-TRE-1c920f6f-49
0.506
MAR-TRE-14ce9fd6-1
0.494
MAR-TRE-1c920f6f-97
0.468
MAR-TRE-6c5ef77a-16
0.464
MAR-TRE-1c920f6f-10
0.449
MAR-TRE-6c5ef77a-93
0.438
MAR-TRE-a3327163-42
0.423
MAR-TRE-f5c2d31c-76
0.415
MAR-TRE-1c920f6f-75
0.410
MAR-TRE-6c5ef77a-35
0.409
MAR-TRE-1c920f6f-82
0.391
MAR-TRE-a3327163-43
0.390
MAR-TRE-1c920f6f-100
0.388
MAR-TRE-0fda4e82-31
0.386
MAR-TRE-6c5ef77a-12
0.385
MAR-TRE-1c920f6f-20
0.384
MAR-TRE-7f7bb9f0-90
0.383
MAR-TRE-0fda4e82-11
0.380
MAR-TRE-6c5ef77a-74
0.376
MAR-TRE-6c5ef77a-32
0.374
MAR-TRE-0fda4e82-59
0.374
MAR-TRE-a3327163-53
0.370
MAR-TRE-3e4e6814-98
0.364
MAR-TRE-1c920f6f-95
0.360
MAR-TRE-0fda4e82-81
0.358
MAR-TRE-a3327163-32
0.357
MAR-TRE-6c5ef77a-25
0.356
MAR-TRE-0fda4e82-56
0.354
MAR-TRE-1c920f6f-65
0.352
MAR-TRE-14ce9fd6-7
0.347
MAR-TRE-1c920f6f-19
0.347
MAR-TRE-0fda4e82-14
0.341
MAR-TRE-a3327163-61
0.341
MAR-TRE-0fda4e82-63
0.341
MAR-TRE-14ce9fd6-6
0.340
MAR-TRE-d0525fbf-93
0.337
MAR-TRE-f5c2d31c-10
0.333
MAR-TRE-14ce9fd6-59
0.333
MAR-TRE-14ce9fd6-78
0.333
MAR-TRE-0fda4e82-96
0.330
MAR-TRE-6c5ef77a-92
0.330
MAR-TRE-6c5ef77a-40
0.330
IND-SYN-64980207-1
0.325
IND-SYN-6c8299e8-11
0.325
MAR-TRE-6c5ef77a-47
0.323
MAR-TRE-f5c2d31c-6
0.323
MAR-TRE-a3327163-48
0.320
MAR-TRE-14ce9fd6-68
0.320
MAR-TRE-6c5ef77a-17
0.320
MAR-TRE-a3327163-20
0.318
MAR-TRE-fd17a9b8-97
0.317
MAR-TRE-a3327163-54
0.316
MAR-TRE-a3327163-24
0.315
RAL-MED-9a5eb9cb-13
0.315
MAR-TRE-a3327163-35
0.314
MAR-TRE-1c920f6f-94
0.310
MAR-TRE-f5c2d31c-97
0.310
MAR-TRE-d0525fbf-25
0.308
MAR-TRE-04c86cea-67
0.308
MAR-TRE-b77b7921-57
0.308
RAL-MED-9a5eb9cb-7
0.307
MAR-TRE-14ce9fd6-61
0.307
MAR-TRE-0fda4e82-74
0.306
MAR-TRE-d0525fbf-31
0.305
BRU-LEF-e1854a6f-1
0.300
MAR-TRE-a3327163-18
0.299
MAR-TRE-6c5ef77a-68
0.298
RAL-MED-9a5eb9cb-6
0.297