Molecular Properties | |
SMILES: | CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O |
MW: | 289.12 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 109.74 |
cLogP: | -0.16 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
MAR-TRE-c317dd82-55
0.631
MAR-TRE-e82e6c98-35
0.603
MAR-TRE-be9ff7d2-18
0.580
MAR-TRE-66ac689e-47
0.443
MAR-TRE-e82e6c98-16
0.427
MAR-TRE-799db12b-16
0.423
MAR-TRE-8190bb11-82
0.421
MAR-TRE-e82e6c98-5
0.418
MAR-TRE-66ac689e-29
0.418
MAR-TRE-be9ff7d2-90
0.417
MAR-TRE-66ac689e-74
0.412
MAR-TRE-be9ff7d2-67
0.412
MAR-TRE-92684b97-74
0.411
MAR-TRE-e82e6c98-60
0.410
MAR-TRE-799db12b-64
0.410
MAR-TRE-799db12b-89
0.405
MAR-TRE-92684b97-53
0.405
MAR-TRE-92684b97-54
0.403
MAR-TRE-8190bb11-81
0.403
MAR-TRE-be9ff7d2-92
0.400
MAR-TRE-e82e6c98-64
0.400
MAR-TRE-799db12b-7
0.400
MAR-TRE-c317dd82-67
0.395
MAR-TRE-9d18ae8c-54
0.395
MAR-TRE-799db12b-59
0.395
MAR-TRE-e82e6c98-91
0.392
MAR-TRE-92684b97-81
0.392
MAR-TRE-8190bb11-42
0.392
MAR-TRE-e82e6c98-57
0.392
MAR-TRE-8190bb11-27
0.391
MAR-TRE-9d18ae8c-30
0.390
MAR-TRE-4f781e27-28
0.390
MAR-TRE-e82e6c98-68
0.384
MAR-TRE-8190bb11-31
0.381
MAR-TRE-92684b97-78
0.380
MAR-TRE-66ac689e-37
0.380
MAR-TRE-be9ff7d2-32
0.380
MAR-TRE-8190bb11-13
0.378
MAR-TRE-4f781e27-75
0.378
MAR-TRE-a9136c7b-100
0.378
MAR-TRE-799db12b-65
0.376
MAR-TRE-c317dd82-70
0.375
MAR-TRE-be9ff7d2-89
0.375
MAR-TRE-4f781e27-92
0.375
MAR-TRE-9d18ae8c-53
0.375
MAR-TRE-4f781e27-83
0.373
MAR-TRE-a9136c7b-80
0.373
MAR-TRE-e82e6c98-6
0.373
MAR-TRE-be9ff7d2-11
0.373
MAR-TRE-a9136c7b-5
0.372
MAR-TRE-799db12b-27
0.370
MAR-TRE-8190bb11-73
0.370
MAR-TRE-66ac689e-21
0.370
MAR-TRE-8190bb11-86
0.370
MAR-TRE-8190bb11-85
0.370
MAR-TRE-8190bb11-24
0.370
MAR-TRE-e82e6c98-23
0.368
MAR-TRE-799db12b-35
0.368
MAR-TRE-66ac689e-26
0.367
MAR-TRE-8190bb11-46
0.366
MAR-TRE-799db12b-69
0.365
MAR-TRE-8190bb11-8
0.365
MAR-TRE-be9ff7d2-1
0.364
MAR-TRE-66ac689e-73
0.362
MAR-TRE-799db12b-48
0.361
MAR-TRE-be9ff7d2-60
0.361
MAR-TRE-799db12b-24
0.361
MAR-TRE-799db12b-33
0.361
MAR-TRE-799db12b-14
0.360
MAR-TRE-66ac689e-54
0.360
MAR-TRE-e82e6c98-77
0.360
MAR-TRE-e82e6c98-22
0.359
MAR-TRE-92684b97-11
0.359
MAR-TRE-e82e6c98-75
0.359
MAR-TRE-799db12b-44
0.358
MAR-TRE-66ac689e-20
0.358
MAR-TRE-9d18ae8c-52
0.357
MAR-TRE-4f781e27-2
0.357
MAR-TRE-66ac689e-69
0.356
MAR-TRE-66ac689e-53
0.356
MAR-TRE-c317dd82-11
0.356
MAR-TRE-9d18ae8c-65
0.356
MAR-TRE-c317dd82-75
0.356
MAR-TRE-be9ff7d2-49
0.355
MAR-TRE-be9ff7d2-98
0.354
MAR-TRE-a9136c7b-54
0.354
MAR-TRE-66ac689e-12
0.354
MAR-TRE-be9ff7d2-17
0.354
MAR-TRE-e82e6c98-8
0.354
MAR-TRE-92684b97-82
0.354
MAR-TRE-be9ff7d2-99
0.353
MAR-TRE-66ac689e-1
0.353
MAR-TRE-be9ff7d2-77
0.353
MAR-TRE-4f781e27-99
0.351
MAR-TRE-9d18ae8c-74
0.350
MAR-TRE-4f781e27-88
0.349
MAR-TRE-799db12b-52
0.349
MAR-TRE-4f781e27-65
0.349
MAR-TRE-92684b97-96
0.349
MAR-TRE-be9ff7d2-95
0.349