Molecular Properties | |
SMILES: | COc1cc(Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc(OC)c1 |
MW: | 404.15 |
Fraction sp3: | 0.18 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 88.24 |
cLogP: | 2.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4374215230 |
MolPort: | MolPort-003-122-381 |
Filter82_pyridinium
MAR-TRE-d0525fbf-59
0.789
MAR-TRE-4b834d9a-34
0.789
MAR-TRE-d0525fbf-46
0.767
MAR-TRE-3e4e6814-42
0.767
MAR-TRE-d0525fbf-67
0.757
MAR-TRE-d0525fbf-16
0.733
MAR-TRE-d0525fbf-18
0.711
MAR-TRE-d0525fbf-86
0.693
MAR-TRE-3e4e6814-99
0.690
MAR-TRE-4b834d9a-80
0.641
MAR-TRE-74c6519b-94
0.620
MAR-TRE-3e4e6814-44
0.617
MAR-TRE-9c797165-19
0.584
MAR-TRE-b77b7921-50
0.552
MAR-TRE-b77b7921-36
0.535
MAR-TRE-3e4e6814-29
0.527
MAR-TRE-74c6519b-28
0.522
MAR-TRE-3e4e6814-32
0.516
MAR-TRE-4b834d9a-81
0.511
MAR-TRE-3e4e6814-48
0.511
MAR-TRE-74c6519b-74
0.511
MAR-TRE-74c6519b-31
0.511
MAR-TRE-04c86cea-50
0.506
MAR-TRE-d0525fbf-47
0.505
MAR-TRE-74c6519b-33
0.505
MAR-TRE-d0525fbf-56
0.500
MAR-TRE-74c6519b-37
0.500
MAR-TRE-7f7bb9f0-52
0.500
MAR-TRE-d0525fbf-58
0.500
MAR-TRE-d0525fbf-42
0.495
MAR-TRE-7f7bb9f0-24
0.495
MAR-TRE-3e4e6814-11
0.495
MAR-TRE-d0525fbf-48
0.495
MAR-TRE-74c6519b-32
0.495
MAR-TRE-7f7bb9f0-77
0.495
MAR-TRE-4b834d9a-52
0.495
MAR-TRE-74c6519b-83
0.494
MAR-TRE-74c6519b-15
0.489
MAR-TRE-d0525fbf-27
0.489
MAR-TRE-d0525fbf-20
0.485
MAR-TRE-7f7bb9f0-40
0.484
MAR-TRE-f6f5f473-86
0.482
MAR-TRE-b77b7921-49
0.482
MAR-TRE-d0525fbf-1
0.479
MAR-TRE-b77b7921-33
0.477
MAR-TRE-d0525fbf-29
0.474
MAR-TRE-b77b7921-60
0.469
MAR-TRE-b77b7921-76
0.465
MAR-TRE-74c6519b-62
0.465
MAR-TRE-b77b7921-82
0.463
MAR-TRE-3e4e6814-30
0.462
MAR-TRE-f6f5f473-49
0.461
MAR-TRE-74c6519b-87
0.460
MAR-TRE-4b834d9a-19
0.460
MAR-TRE-b77b7921-42
0.459
MAR-TRE-f6f5f473-11
0.457
MAR-TRE-b77b7921-62
0.456
MAR-TRE-04c86cea-67
0.454
MAR-TRE-b77b7921-57
0.454
MAR-TRE-d0525fbf-25
0.454
MAR-TRE-d0525fbf-15
0.450
MAR-TRE-d0525fbf-31
0.449
MAR-TRE-04c86cea-26
0.444
MAR-TRE-04c86cea-61
0.441
MAR-TRE-b77b7921-32
0.440
MAR-TRE-b77b7921-51
0.440
MAR-TRE-b77b7921-14
0.432
MAR-TRE-b77b7921-41
0.424
MAR-TRE-b77b7921-24
0.420
MAR-TRE-3e4e6814-77
0.419
MAR-TRE-b77b7921-79
0.414
MAR-TRE-04c86cea-37
0.414
MAR-TRE-04c86cea-15
0.410
MAR-TRE-d0525fbf-73
0.409
MAR-TRE-b77b7921-21
0.406
MAR-TRE-f6f5f473-13
0.402
MAR-TRE-f6f5f473-48
0.402
MAR-TRE-b77b7921-12
0.400
MAR-TRE-b77b7921-64
0.400
MAR-TRE-04c86cea-98
0.400
MAR-TRE-b77b7921-31
0.396
MAR-TRE-04c86cea-30
0.394
MAR-TRE-d0525fbf-17
0.394
MAR-TRE-f6f5f473-3
0.392
MAR-TRE-74c6519b-21
0.392
MAR-TRE-b77b7921-86
0.391
MAR-TRE-74c6519b-99
0.390
MAR-TRE-4b834d9a-41
0.390
MAR-TRE-04c86cea-18
0.390
MAR-TRE-3e4e6814-83
0.388
MAR-TRE-4b834d9a-72
0.388
MAR-TRE-74c6519b-80
0.387
MAR-TRE-9c797165-93
0.386
MAR-TRE-f6f5f473-7
0.385
MAR-TRE-74c6519b-38
0.385
MAR-TRE-b77b7921-37
0.382
MAR-TRE-f6f5f473-57
0.381
MAR-TRE-f6f5f473-21
0.380
MAR-TRE-74c6519b-22
0.377
MAR-TRE-f6f5f473-64
0.376