Molecular Properties | |
SMILES: | COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1 |
MW: | 452.13 |
Fraction sp3: | 0.13 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 95.22 |
cLogP: | 2.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5913312324 |
MolPort: | MolPort-003-591-949 |
Filter82_pyridinium
MAR-TRE-d0525fbf-17
0.824
MAR-TRE-74c6519b-21
0.807
MAR-TRE-b77b7921-42
0.778
MAR-TRE-4b834d9a-41
0.773
MAR-TRE-7f7bb9f0-24
0.773
MAR-TRE-d0525fbf-31
0.728
MAR-TRE-d0525fbf-25
0.699
MAR-TRE-b77b7921-82
0.677
MAR-TRE-b77b7921-57
0.663
MAR-TRE-04c86cea-67
0.663
MAR-TRE-d0525fbf-20
0.660
MAR-TRE-74c6519b-62
0.653
MAR-TRE-74c6519b-87
0.630
MAR-TRE-d0525fbf-47
0.588
MAR-TRE-3e4e6814-32
0.566
MAR-TRE-4b834d9a-19
0.565
MAR-TRE-b77b7921-60
0.563
MAR-TRE-74c6519b-37
0.549
MAR-TRE-d0525fbf-59
0.548
MAR-TRE-4b834d9a-72
0.545
MAR-TRE-7f7bb9f0-77
0.545
MAR-TRE-d0525fbf-48
0.545
MAR-TRE-d0525fbf-42
0.544
MAR-TRE-74c6519b-33
0.539
MAR-TRE-74c6519b-74
0.530
MAR-TRE-74c6519b-32
0.529
MAR-TRE-d0525fbf-1
0.529
MAR-TRE-d0525fbf-60
0.524
MAR-TRE-74c6519b-15
0.524
MAR-TRE-d0525fbf-27
0.524
MAR-TRE-7f7bb9f0-52
0.520
MAR-TRE-04c86cea-2
0.520
MAR-TRE-7f7bb9f0-40
0.519
MAR-TRE-d0525fbf-67
0.515
MAR-TRE-74c6519b-28
0.510
MAR-TRE-f6f5f473-18
0.509
MAR-TRE-74c6519b-80
0.505
MAR-TRE-f6f5f473-48
0.505
MAR-TRE-4b834d9a-81
0.500
MAR-TRE-3e4e6814-48
0.500
MAR-TRE-3e4e6814-29
0.500
MAR-TRE-74c6519b-31
0.500
MAR-TRE-3e4e6814-91
0.495
MAR-TRE-3e4e6814-98
0.495
MAR-TRE-d0525fbf-56
0.491
MAR-TRE-f6f5f473-5
0.491
MAR-TRE-d0525fbf-58
0.490
MAR-TRE-04c86cea-30
0.490
MAR-TRE-d0525fbf-32
0.486
MAR-TRE-3e4e6814-11
0.486
MAR-TRE-74c6519b-40
0.481
MAR-TRE-74c6519b-2
0.477
MAR-TRE-f6f5f473-21
0.476
MAR-TRE-b77b7921-36
0.475
MAR-TRE-d0525fbf-46
0.475
MAR-TRE-74c6519b-34
0.473
MAR-TRE-f6f5f473-57
0.473
MAR-TRE-04c86cea-99
0.472
MAR-TRE-74c6519b-84
0.472
MAR-TRE-04c86cea-22
0.472
MAR-TRE-4b834d9a-52
0.471
MAR-TRE-f6f5f473-60
0.468
MAR-TRE-04c86cea-24
0.468
MAR-TRE-d0525fbf-76
0.467
MAR-TRE-9c797165-19
0.463
MAR-TRE-3e4e6814-15
0.463
MAR-TRE-3e4e6814-42
0.460
MAR-TRE-b77b7921-6
0.459
MAR-TRE-4b834d9a-50
0.457
MAR-TRE-f6f5f473-7
0.456
MAR-TRE-74c6519b-99
0.455
MAR-TRE-b77b7921-65
0.455
MAR-TRE-3e4e6814-46
0.455
MAR-TRE-3e4e6814-83
0.455
MAR-TRE-74c6519b-1
0.454
MAR-TRE-d0525fbf-62
0.453
MAR-TRE-d0525fbf-49
0.450
MAR-TRE-7f7bb9f0-10
0.450
MAR-TRE-f6f5f473-64
0.444
MAR-TRE-04c86cea-42
0.441
MAR-TRE-d0525fbf-29
0.440
MAR-TRE-4b834d9a-34
0.440
MAR-TRE-b77b7921-45
0.436
MAR-TRE-04c86cea-92
0.435
MAR-TRE-f6f5f473-3
0.432
MAR-TRE-d0525fbf-40
0.432
MAR-TRE-b77b7921-58
0.429
MAR-TRE-d0525fbf-13
0.429
MAR-TRE-b77b7921-46
0.426
MAR-TRE-d0525fbf-57
0.425
MAR-TRE-74c6519b-43
0.425
MAR-TRE-3e4e6814-40
0.423
MAR-TRE-04c86cea-43
0.423
MAR-TRE-04c86cea-66
0.420
MAR-TRE-4b834d9a-28
0.420
MAR-TRE-b77b7921-13
0.417
MAR-TRE-b77b7921-49
0.416
MAR-TRE-04c86cea-3
0.414
MAR-TRE-d0525fbf-24
0.414
MAR-TRE-04c86cea-29
0.411