Molecular Properties | |
SMILES: | CCc1nnc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc3n12 |
MW: | 356.16 |
Fraction sp3: | 0.47 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 103.41 |
cLogP: | 0.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
multiple aromatic rings
dyes5A(27)
MAR-TRE-b77b7921-22
0.736
MAR-TRE-3e4e6814-7
0.620
MAR-TRE-d0525fbf-41
0.617
MAR-TRE-74c6519b-9
0.617
MAR-TRE-74c6519b-5
0.606
MAR-TRE-4b834d9a-4
0.600
MAR-TRE-4b834d9a-11
0.600
MAR-TRE-4b834d9a-10
0.588
MAR-TRE-4b834d9a-9
0.588
MAR-TRE-74c6519b-7
0.582
MAR-TRE-4b834d9a-87
0.579
MAR-TRE-4b834d9a-84
0.578
MAR-TRE-4b834d9a-20
0.576
MAR-TRE-b77b7921-16
0.564
MAR-TRE-3e4e6814-60
0.520
MAR-TRE-67513f76-62
0.505
MAR-TRE-67513f76-94
0.500
MAR-TRE-74c6519b-71
0.500
MAR-TRE-b77b7921-93
0.490
MAR-TRE-9c797165-45
0.489
MAR-TRE-b77b7921-4
0.480
MAR-TRE-9c797165-89
0.479
MAR-TRE-9c797165-74
0.469
MAR-TRE-74c6519b-10
0.465
MAR-TRE-3e4e6814-12
0.465
MAR-TRE-4b834d9a-28
0.462
MAR-TRE-4b834d9a-37
0.461
MAR-TRE-b77b7921-61
0.458
MAR-TRE-7f7bb9f0-7
0.456
MAR-TRE-74c6519b-6
0.455
MAR-TRE-9c797165-15
0.453
MAR-TRE-4b834d9a-14
0.451
MAR-TRE-d0525fbf-32
0.450
MAR-TRE-4b834d9a-6
0.447
MAR-TRE-b77b7921-2
0.442
MAR-TRE-4b834d9a-12
0.438
MAR-TRE-4b834d9a-15
0.438
MAR-TRE-04c86cea-1
0.438
MAR-TRE-74c6519b-8
0.438
MAR-TRE-b77b7921-3
0.438
MAR-TRE-7f7bb9f0-5
0.435
MAR-TRE-4b834d9a-21
0.434
MAR-TRE-b77b7921-23
0.434
MAR-TRE-d0525fbf-5
0.431
MAR-TRE-3e4e6814-36
0.427
MAR-TRE-d0525fbf-4
0.426
MAR-TRE-d0525fbf-7
0.422
MAR-TRE-67513f76-29
0.422
MAR-TRE-7f7bb9f0-29
0.420
MAR-TRE-67513f76-91
0.410
MAR-TRE-9c797165-50
0.364
MAR-TRE-67513f76-27
0.356
MAR-TRE-f6f5f473-53
0.355
MAR-TRE-74c6519b-78
0.352
MAR-TRE-b77b7921-54
0.350
MAR-TRE-7f7bb9f0-85
0.350
MAR-TRE-b77b7921-29
0.348
MAR-TRE-7f7bb9f0-39
0.347
MAR-TRE-67513f76-2
0.346
MAR-TRE-9c797165-36
0.343
MAR-TRE-4b834d9a-40
0.343
MAR-TRE-4b834d9a-95
0.343
MAR-TRE-3e4e6814-5
0.340
MAR-TRE-7f7bb9f0-17
0.337
MAR-TRE-b77b7921-59
0.336
MAR-TRE-67513f76-18
0.333
MAR-TRE-4b834d9a-7
0.333
MAR-TRE-74c6519b-73
0.333
MAR-TRE-4b834d9a-61
0.330
MAR-TRE-74c6519b-3
0.330
MAR-TRE-4b834d9a-55
0.330
MAR-TRE-3e4e6814-90
0.327
MAR-TRE-74c6519b-27
0.327
AAR-POS-0daf6b7e-23
0.326
MAR-TRE-b77b7921-26
0.325
MAR-TRE-d0525fbf-100
0.325
MAR-TRE-4b834d9a-33
0.324
MAR-TRE-b77b7921-8
0.322
MAR-TRE-04c86cea-4
0.322
MAR-TRE-04c86cea-6
0.322
MAR-TRE-3e4e6814-33
0.321
MAR-TRE-f6f5f473-43
0.321
MAR-TRE-d0525fbf-43
0.321
MAR-TRE-74c6519b-25
0.321
MAR-TRE-74c6519b-75
0.321
MAR-TRE-b77b7921-10
0.320
WIL-NOV-066c4001-1
0.320
MAR-TRE-9c797165-25
0.319
MAR-TRE-4b834d9a-13
0.319
MAR-TRE-f6f5f473-70
0.319
MAR-TRE-4b834d9a-25
0.318
LON-WEI-4d77710c-13
0.318
LON-WEI-5e7d1b3e-13
0.318
MAR-TRE-4b834d9a-39
0.318
MAR-TRE-7f7bb9f0-9
0.316
MAR-TRE-3e4e6814-70
0.316
MAR-TRE-04c86cea-77
0.316
MAR-TRE-f6f5f473-54
0.316
MAR-TRE-f6f5f473-88
0.316
MAR-TRE-4b834d9a-3
0.315