Molecular Properties | |
SMILES: | Cc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12 |
MW: | 362.15 |
Fraction sp3: | 0.21 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 94.18 |
cLogP: | 1.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
multiple aromatic rings
dyes5A(27)
MAR-TRE-4b834d9a-87
0.744
MAR-TRE-9c797165-89
0.709
MAR-TRE-9c797165-45
0.684
MAR-TRE-9c797165-15
0.658
MAR-TRE-3e4e6814-12
0.643
MAR-TRE-3e4e6814-1
0.617
MAR-TRE-67513f76-94
0.614
MAR-TRE-3e4e6814-3
0.610
MAR-TRE-4b834d9a-84
0.607
MAR-TRE-3e4e6814-76
0.602
MAR-TRE-04c86cea-1
0.600
MAR-TRE-9c797165-74
0.593
MAR-TRE-74c6519b-71
0.593
MAR-TRE-74c6519b-10
0.584
MAR-TRE-b77b7921-93
0.580
MAR-TRE-b77b7921-16
0.573
MAR-TRE-74c6519b-6
0.573
MAR-TRE-b77b7921-2
0.571
MAR-TRE-4b834d9a-14
0.567
MAR-TRE-b77b7921-4
0.567
MAR-TRE-74c6519b-8
0.565
MAR-TRE-4b834d9a-12
0.565
MAR-TRE-4b834d9a-15
0.565
MAR-TRE-4b834d9a-6
0.560
MAR-TRE-4b834d9a-37
0.560
MAR-TRE-4b834d9a-21
0.559
MAR-TRE-7f7bb9f0-7
0.554
MAR-TRE-f6f5f473-40
0.554
MAR-TRE-b77b7921-3
0.548
MAR-TRE-b77b7921-23
0.543
MAR-TRE-7f7bb9f0-29
0.534
MAR-TRE-d0525fbf-4
0.531
MAR-TRE-7f7bb9f0-5
0.526
MAR-TRE-d0525fbf-7
0.526
MAR-TRE-b77b7921-61
0.520
MAR-TRE-d0525fbf-5
0.520
MAR-TRE-3e4e6814-7
0.479
MAR-TRE-b77b7921-98
0.459
MAR-TRE-74c6519b-9
0.450
MAR-TRE-7f7bb9f0-34
0.427
MAR-TRE-74c6519b-5
0.426
MAR-TRE-b77b7921-22
0.426
MAR-TRE-74c6519b-7
0.423
MAR-TRE-4b834d9a-11
0.422
MAR-TRE-4b834d9a-20
0.419
MAR-TRE-74c6519b-72
0.419
MAR-TRE-4b834d9a-9
0.413
MAR-TRE-4b834d9a-10
0.413
MAR-TRE-d0525fbf-41
0.408
MAR-TRE-4b834d9a-4
0.408
MAR-TRE-04c86cea-57
0.408
MAR-TRE-b77b7921-100
0.404
MAR-TRE-3e4e6814-69
0.402
MAR-TRE-9c797165-36
0.400
MAR-TRE-04c86cea-11
0.383
MAR-TRE-7f7bb9f0-57
0.374
MAR-TRE-b77b7921-68
0.373
MAR-TRE-3e4e6814-5
0.365
MAR-TRE-74c6519b-27
0.363
MAR-TRE-3e4e6814-14
0.359
MAR-TRE-74c6519b-60
0.349
MAR-TRE-f6f5f473-92
0.348
MAR-TRE-b77b7921-29
0.346
MAR-TRE-04c86cea-4
0.343
MAR-TRE-9c797165-18
0.337
MAR-TRE-74c6519b-78
0.337
MAR-TRE-74c6519b-65
0.330
MAR-TRE-f6f5f473-94
0.330
MAR-TRE-4b834d9a-93
0.327
MAR-TRE-4b834d9a-55
0.327
MAR-TRE-4b834d9a-95
0.327
MAR-TRE-f6f5f473-89
0.324
MAR-TRE-f6f5f473-34
0.324
MAR-TRE-f6f5f473-55
0.324
MAR-TRE-3e4e6814-18
0.324
MAR-TRE-7f7bb9f0-93
0.321
MAR-TRE-b77b7921-11
0.320
MAR-TRE-7f7bb9f0-17
0.320
MAR-TRE-7f7bb9f0-85
0.320
MAR-TRE-4b834d9a-22
0.318
MAR-TRE-04c86cea-6
0.318
MAR-TRE-04c86cea-55
0.318
MAR-TRE-4b834d9a-2
0.317
MAR-TRE-74c6519b-25
0.317
MAR-TRE-67513f76-2
0.317
MAR-TRE-67513f76-18
0.317
MAR-TRE-74c6519b-73
0.317
MAR-TRE-7f7bb9f0-39
0.316
MAR-TRE-4b834d9a-25
0.314
MAR-TRE-74c6519b-3
0.314
MAR-TRE-f6f5f473-53
0.314
MAR-TRE-67513f76-27
0.314
MAR-TRE-04c86cea-60
0.312
MAR-TRE-4b834d9a-18
0.312
MAR-TRE-3e4e6814-90
0.311
MAR-TRE-3e4e6814-73
0.311
MAR-TRE-04c86cea-52
0.311
MAR-TRE-04c86cea-69
0.311
MAR-TRE-4b834d9a-99
0.311
MAR-TRE-04c86cea-27
0.310