Molecular Properties | |
SMILES: | CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1 |
MW: | 400.15 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 86.85 |
cLogP: | 2.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8021864769 |
MolPort: | MolPort-003-122-119 |
Filter82_pyridinium
Ketone
MAR-TRE-b77b7921-36
0.725
MAR-TRE-d0525fbf-34
0.662
MAR-TRE-f6f5f473-38
0.625
MAR-TRE-04c86cea-42
0.602
MAR-TRE-04c86cea-22
0.593
MAR-TRE-04c86cea-3
0.587
MAR-TRE-b77b7921-58
0.580
MAR-TRE-b77b7921-1
0.578
MAR-TRE-f6f5f473-86
0.571
MAR-TRE-74c6519b-1
0.570
MAR-TRE-d0525fbf-62
0.554
MAR-TRE-04c86cea-10
0.554
MAR-TRE-d0525fbf-76
0.554
MAR-TRE-b77b7921-76
0.553
MAR-TRE-3e4e6814-46
0.552
MAR-TRE-3e4e6814-15
0.547
MAR-TRE-04c86cea-43
0.547
MAR-TRE-04c86cea-99
0.542
MAR-TRE-74c6519b-4
0.537
MAR-TRE-04c86cea-24
0.536
MAR-TRE-3e4e6814-40
0.531
MAR-TRE-74c6519b-43
0.531
MAR-TRE-f6f5f473-49
0.528
MAR-TRE-d0525fbf-18
0.528
MAR-TRE-74c6519b-83
0.528
MAR-TRE-74c6519b-34
0.525
MAR-TRE-b77b7921-51
0.522
MAR-TRE-04c86cea-29
0.522
MAR-TRE-d0525fbf-49
0.515
MAR-TRE-b77b7921-56
0.510
MAR-TRE-b77b7921-86
0.506
MAR-TRE-b77b7921-62
0.505
MAR-TRE-74c6519b-74
0.495
MAR-TRE-74c6519b-38
0.495
MAR-TRE-f6f5f473-10
0.489
MAR-TRE-3e4e6814-77
0.484
MAR-TRE-9c797165-19
0.471
MAR-TRE-4b834d9a-19
0.462
MAR-TRE-74c6519b-32
0.450
MAR-TRE-d0525fbf-73
0.444
MAR-TRE-04c86cea-30
0.440
MAR-TRE-74c6519b-31
0.436
MAR-TRE-b77b7921-82
0.436
MAR-TRE-04c86cea-59
0.436
MAR-TRE-3e4e6814-48
0.434
MAR-TRE-4b834d9a-81
0.433
MAR-TRE-74c6519b-28
0.430
MAR-TRE-04c86cea-67
0.427
MAR-TRE-f6f5f473-21
0.426
MAR-TRE-3e4e6814-32
0.426
MAR-TRE-d0525fbf-19
0.424
MAR-TRE-3e4e6814-11
0.422
MAR-TRE-4b834d9a-52
0.420
MAR-TRE-b77b7921-42
0.419
MAR-TRE-f6f5f473-60
0.419
MAR-TRE-f6f5f473-7
0.418
MAR-TRE-d0525fbf-27
0.417
MAR-TRE-d0525fbf-47
0.416
MAR-TRE-d0525fbf-25
0.413
MAR-TRE-b77b7921-57
0.413
MAR-TRE-04c86cea-2
0.412
MAR-TRE-d0525fbf-17
0.412
MAR-TRE-d0525fbf-15
0.411
MAR-TRE-7f7bb9f0-52
0.410
MAR-TRE-74c6519b-21
0.410
MAR-TRE-d0525fbf-31
0.410
MAR-TRE-d0525fbf-40
0.410
MAR-TRE-3e4e6814-29
0.408
MAR-TRE-d0525fbf-48
0.408
MAR-TRE-4b834d9a-41
0.408
MAR-TRE-7f7bb9f0-24
0.408
MAR-TRE-d0525fbf-1
0.408
MAR-TRE-4b834d9a-50
0.406
MAR-TRE-7f7bb9f0-77
0.406
MAR-TRE-4b834d9a-72
0.406
MAR-TRE-d0525fbf-13
0.406
MAR-TRE-f6f5f473-48
0.405
MAR-TRE-74c6519b-40
0.404
MAR-TRE-d0525fbf-29
0.404
MAR-TRE-74c6519b-15
0.404
MAR-TRE-74c6519b-33
0.404
MAR-TRE-b77b7921-46
0.402
MAR-TRE-d0525fbf-20
0.402
MAR-TRE-d0525fbf-57
0.402
MAR-TRE-3e4e6814-99
0.400
MAR-TRE-74c6519b-37
0.400
MAR-TRE-b77b7921-45
0.400
MAR-TRE-d0525fbf-56
0.400
MAR-TRE-74c6519b-62
0.398
MAR-TRE-04c86cea-92
0.398
MAR-TRE-d0525fbf-58
0.398
MAR-TRE-4b834d9a-28
0.396
MAR-TRE-04c86cea-66
0.396
MAR-TRE-d0525fbf-42
0.396
MAR-TRE-74c6519b-94
0.396
MAR-TRE-04c86cea-23
0.394
MAR-TRE-f6f5f473-64
0.394
MAR-TRE-b77b7921-13
0.392
MAR-TRE-3e4e6814-30
0.392
MAR-TRE-b77b7921-25
0.390