Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 |
MW: | 421.09 |
Fraction sp3: | 0.1 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 98.88 |
cLogP: | 2.29 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6318671693 |
MolPort: | MolPort-003-122-244 |
Filter82_pyridinium
MAR-TRE-d0525fbf-58
0.800
MAR-TRE-3e4e6814-91
0.775
MAR-TRE-74c6519b-99
0.731
MAR-TRE-74c6519b-62
0.720
MAR-TRE-3e4e6814-40
0.696
MAR-TRE-74c6519b-80
0.670
MAR-TRE-74c6519b-31
0.638
MAR-TRE-d0525fbf-48
0.621
MAR-TRE-3e4e6814-29
0.621
MAR-TRE-d0525fbf-73
0.616
MAR-TRE-7f7bb9f0-52
0.613
MAR-TRE-b77b7921-33
0.611
MAR-TRE-b77b7921-13
0.606
MAR-TRE-b77b7921-60
0.606
MAR-TRE-b77b7921-46
0.600
MAR-TRE-74c6519b-20
0.596
MAR-TRE-04c86cea-8
0.594
MAR-TRE-7f7bb9f0-40
0.592
MAR-TRE-4b834d9a-81
0.591
MAR-TRE-b77b7921-25
0.582
MAR-TRE-74c6519b-87
0.578
MAR-TRE-b77b7921-45
0.576
MAR-TRE-74c6519b-2
0.576
MAR-TRE-d0525fbf-56
0.576
MAR-TRE-74c6519b-28
0.567
MAR-TRE-04c86cea-42
0.564
MAR-TRE-3e4e6814-48
0.557
MAR-TRE-74c6519b-74
0.557
MAR-TRE-7f7bb9f0-77
0.557
MAR-TRE-04c86cea-59
0.556
MAR-TRE-d0525fbf-25
0.545
MAR-TRE-d0525fbf-20
0.544
MAR-TRE-4b834d9a-72
0.541
MAR-TRE-04c86cea-50
0.539
MAR-TRE-74c6519b-84
0.539
MAR-TRE-f6f5f473-3
0.539
MAR-TRE-d0525fbf-42
0.539
MAR-TRE-04c86cea-30
0.530
MAR-TRE-3e4e6814-15
0.529
MAR-TRE-04c86cea-43
0.529
MAR-TRE-4b834d9a-19
0.527
MAR-TRE-b77b7921-82
0.525
MAR-TRE-d0525fbf-62
0.520
MAR-TRE-d0525fbf-27
0.520
MAR-TRE-b77b7921-49
0.516
MAR-TRE-3e4e6814-32
0.515
MAR-TRE-d0525fbf-49
0.514
MAR-TRE-7f7bb9f0-24
0.510
MAR-TRE-b77b7921-32
0.505
MAR-TRE-d0525fbf-47
0.505
MAR-TRE-74c6519b-15
0.505
MAR-TRE-74c6519b-33
0.505
MAR-TRE-b77b7921-65
0.505
MAR-TRE-04c86cea-67
0.500
MAR-TRE-74c6519b-37
0.500
MAR-TRE-b77b7921-57
0.500
MAR-TRE-74c6519b-43
0.500
MAR-TRE-d0525fbf-31
0.495
MAR-TRE-4b834d9a-41
0.495
MAR-TRE-74c6519b-32
0.495
MAR-TRE-4b834d9a-52
0.495
MAR-TRE-b77b7921-58
0.495
MAR-TRE-d0525fbf-16
0.495
MAR-TRE-4b834d9a-80
0.490
MAR-TRE-9c797165-19
0.489
MAR-TRE-d0525fbf-17
0.485
MAR-TRE-f6f5f473-64
0.481
MAR-TRE-4b834d9a-50
0.480
MAR-TRE-04c86cea-26
0.480
MAR-TRE-f6f5f473-18
0.477
MAR-TRE-d0525fbf-29
0.476
MAR-TRE-f6f5f473-11
0.475
MAR-TRE-b77b7921-41
0.475
MAR-TRE-74c6519b-21
0.467
MAR-TRE-3e4e6814-11
0.467
MAR-TRE-d0525fbf-1
0.467
MAR-TRE-f6f5f473-7
0.465
MAR-TRE-d0525fbf-76
0.462
MAR-TRE-04c86cea-92
0.457
MAR-TRE-74c6519b-34
0.455
MAR-TRE-d0525fbf-15
0.455
MAR-TRE-b77b7921-42
0.450
MAR-TRE-d0525fbf-60
0.449
MAR-TRE-74c6519b-40
0.449
MAR-TRE-f6f5f473-5
0.444
MAR-TRE-04c86cea-2
0.443
MAR-TRE-f6f5f473-21
0.443
MAR-TRE-b77b7921-36
0.441
MAR-TRE-3e4e6814-46
0.436
MAR-TRE-f6f5f473-60
0.436
MAR-TRE-3e4e6814-98
0.435
MAR-TRE-f6f5f473-57
0.429
MAR-TRE-4b834d9a-28
0.427
MAR-TRE-d0525fbf-40
0.427
MAR-TRE-04c86cea-23
0.426
MAR-TRE-04c86cea-22
0.426
MAR-TRE-d0525fbf-61
0.426
MAR-TRE-3e4e6814-99
0.421
MAR-TRE-b77b7921-62
0.417
MAR-TRE-04c86cea-99
0.414