Molecular Properties | |
SMILES: | O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1 |
MW: | 322.11 |
Fraction sp3: | 0.12 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 105.07 |
cLogP: | 1.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-66ac689e-81
0.513
MAR-TRE-4f781e27-56
0.513
MAR-TRE-4f781e27-93
0.494
MAR-TRE-4f781e27-24
0.493
MAR-TRE-be9ff7d2-84
0.474
MAR-TRE-66ac689e-87
0.463
MAR-TRE-8190bb11-23
0.459
MAR-TRE-8190bb11-35
0.459
MAR-TRE-8190bb11-17
0.458
MAR-TRE-e82e6c98-20
0.455
MAR-TRE-8190bb11-48
0.447
MAR-TRE-92684b97-65
0.444
MAR-TRE-66ac689e-19
0.442
MAR-TRE-be9ff7d2-61
0.432
MAR-TRE-66ac689e-48
0.432
MAR-TRE-e82e6c98-100
0.430
MAR-TRE-92684b97-5
0.429
MAR-TRE-92684b97-41
0.423
MAR-TRE-8190bb11-70
0.412
MAR-TRE-4f781e27-39
0.410
MAR-TRE-be9ff7d2-9
0.409
MAR-TRE-be9ff7d2-10
0.409
MAR-TRE-9d18ae8c-28
0.407
MAR-TRE-9d18ae8c-8
0.398
MAR-TRE-be9ff7d2-21
0.395
MAR-TRE-92684b97-97
0.393
MAR-TRE-4f781e27-94
0.389
MAR-TRE-92684b97-8
0.389
MAR-TRE-92684b97-51
0.388
MAR-TRE-e82e6c98-30
0.385
MAR-TRE-c317dd82-95
0.382
MAR-TRE-8190bb11-71
0.380
MAR-TRE-be9ff7d2-47
0.377
MAR-TRE-8190bb11-59
0.375
MAR-TRE-92684b97-35
0.375
MAR-TRE-8190bb11-28
0.375
MAR-TRE-8190bb11-91
0.372
MAR-TRE-8190bb11-11
0.370
MAR-TRE-c317dd82-41
0.368
MAR-TRE-9d18ae8c-60
0.368
MAR-TRE-9d18ae8c-94
0.368
MAR-TRE-92684b97-93
0.367
MAR-TRE-66ac689e-41
0.366
MAR-TRE-9d18ae8c-20
0.366
MAR-TRE-be9ff7d2-93
0.365
MAR-TRE-66ac689e-84
0.365
MAR-TRE-9d18ae8c-24
0.363
MAR-TRE-92684b97-50
0.362
MAR-TRE-92684b97-27
0.362
MAR-TRE-9d18ae8c-67
0.361
MAR-TRE-92684b97-17
0.358
MAR-TRE-66ac689e-39
0.357
MAR-TRE-66ac689e-93
0.357
MAR-TRE-8190bb11-6
0.356
MAR-TRE-92684b97-92
0.356
MAR-TRE-92684b97-2
0.356
MAR-TRE-92684b97-68
0.356
MAR-TRE-e82e6c98-70
0.354
MAR-TRE-799db12b-95
0.354
MAR-TRE-92684b97-49
0.354
MAR-TRE-9d18ae8c-64
0.354
MAR-TRE-8190bb11-10
0.353
MAR-TRE-799db12b-61
0.349
MAR-TRE-799db12b-96
0.349
MAR-TRE-8190bb11-97
0.349
MAR-TRE-e82e6c98-79
0.349
MAR-TRE-4f781e27-44
0.349
MAR-TRE-e86a56b5-35
0.349
MAR-TRE-9d18ae8c-50
0.348
MAR-TRE-9d18ae8c-17
0.348
MAR-TRE-92684b97-18
0.348
MAR-TRE-9d18ae8c-19
0.348
MAR-TRE-9d18ae8c-26
0.348
MAR-TRE-4f781e27-51
0.345
MAR-TRE-8190bb11-93
0.344
MAR-TRE-8190bb11-90
0.344
MAR-TRE-92684b97-16
0.344
MAR-TRE-9d18ae8c-97
0.341
MAR-TRE-92684b97-86
0.341
MAR-TRE-a9136c7b-93
0.341
MAR-TRE-4f781e27-4
0.341
MAR-TRE-66ac689e-92
0.341
MAR-TRE-a9136c7b-66
0.337
MAR-TRE-92684b97-80
0.337
MAR-TRE-9d18ae8c-87
0.337
MAR-TRE-799db12b-79
0.337
MAR-TRE-66ac689e-68
0.337
MAR-TRE-4f781e27-45
0.337
MAR-TRE-92684b97-15
0.337
MAR-TRE-4f781e27-27
0.337
MAR-TRE-799db12b-12
0.337
MAR-TRE-be9ff7d2-86
0.333
MAR-TRE-9d18ae8c-99
0.333
MAR-TRE-66ac689e-62
0.333
MAR-TRE-8190bb11-54
0.333
MAR-TRE-4f781e27-69
0.333
MAR-TRE-92684b97-77
0.333
MAR-TRE-92684b97-84
0.333
MAR-TRE-799db12b-23
0.333
MAR-TRE-9d18ae8c-59
0.333