Molecular Properties | |
SMILES: | O=C(NC(Cc1ccc2c(c1)OCCCO2)C(=O)O)c1cncnc1 |
MW: | 343.12 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 110.64 |
cLogP: | 1.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-8190bb11-17
0.757
MAR-TRE-66ac689e-81
0.519
MAR-TRE-a9136c7b-74
0.506
MAR-TRE-66ac689e-87
0.506
MAR-TRE-8190bb11-23
0.500
MAR-TRE-4f781e27-56
0.500
MAR-TRE-4f781e27-24
0.481
MAR-TRE-92684b97-41
0.449
MAR-TRE-92684b97-98
0.442
MAR-TRE-e86a56b5-54
0.442
MAR-TRE-be9ff7d2-84
0.427
MAR-TRE-e82e6c98-20
0.425
MAR-TRE-e82e6c98-100
0.420
MAR-TRE-4f781e27-39
0.418
MAR-TRE-4f781e27-93
0.414
MAR-TRE-be9ff7d2-61
0.405
MAR-TRE-66ac689e-48
0.405
MAR-TRE-92684b97-5
0.402
MAR-TRE-be9ff7d2-9
0.400
MAR-TRE-a9136c7b-71
0.398
MAR-TRE-a9136c7b-21
0.394
MAR-TRE-e82e6c98-79
0.388
MAR-TRE-be9ff7d2-21
0.386
MAR-TRE-8190bb11-70
0.386
MAR-TRE-be9ff7d2-16
0.386
MAR-TRE-be9ff7d2-10
0.385
MAR-TRE-8190bb11-48
0.383
MAR-TRE-92684b97-8
0.380
MAR-TRE-4f781e27-94
0.380
MAR-TRE-8190bb11-97
0.373
MAR-TRE-e82e6c98-71
0.373
MAR-TRE-e86a56b5-35
0.372
MAR-TRE-92684b97-97
0.370
MAR-TRE-a9136c7b-62
0.360
MAR-TRE-e82e6c98-34
0.356
MAR-TRE-be9ff7d2-93
0.356
MAR-TRE-799db12b-53
0.356
MAR-TRE-9d18ae8c-24
0.355
MAR-TRE-8190bb11-90
0.352
MAR-TRE-be9ff7d2-47
0.350
MAR-TRE-66ac689e-57
0.349
MAR-TRE-799db12b-94
0.349
MAR-TRE-92684b97-92
0.348
MAR-TRE-a9136c7b-37
0.347
MAR-TRE-e82e6c98-70
0.346
MAR-TRE-92684b97-51
0.345
MAR-TRE-9d18ae8c-87
0.345
MAR-TRE-8190bb11-11
0.345
MAR-TRE-c317dd82-95
0.344
MAR-TRE-c317dd82-41
0.342
MAR-TRE-66ac689e-62
0.341
MAR-TRE-9d18ae8c-59
0.341
MAR-TRE-e82e6c98-30
0.341
MAR-TRE-66ac689e-41
0.341
MAR-TRE-66ac689e-18
0.341
MAR-TRE-799db12b-50
0.341
MAR-TRE-9d18ae8c-19
0.340
MAR-TRE-92684b97-22
0.340
MAR-TRE-8190bb11-71
0.337
MAR-TRE-92684b97-56
0.337
MAR-TRE-a9136c7b-36
0.337
MAR-TRE-a9136c7b-69
0.337
MAR-TRE-92684b97-23
0.337
MAR-TRE-4f781e27-73
0.333
MAR-TRE-92684b97-35
0.333
MAR-TRE-9d18ae8c-97
0.333
MAR-TRE-8190bb11-59
0.333
MAR-TRE-799db12b-12
0.330
MAR-TRE-9d18ae8c-86
0.330
MAR-TRE-8190bb11-18
0.330
MAR-TRE-8190bb11-47
0.329
MAR-TRE-9d18ae8c-21
0.329
MAR-TRE-9d18ae8c-64
0.329
MAR-TRE-8190bb11-35
0.326
MAR-TRE-e82e6c98-88
0.326
MAR-TRE-be9ff7d2-86
0.326
MAR-TRE-66ac689e-84
0.326
MAR-TRE-799db12b-61
0.326
MAR-TRE-799db12b-96
0.326
MAR-TRE-92684b97-75
0.326
MAR-TRE-6a44bbf2-17
0.325
MAR-TRE-9d18ae8c-51
0.323
MAR-TRE-799db12b-80
0.322
MAR-TRE-66ac689e-66
0.322
MAR-TRE-66ac689e-97
0.322
MAR-TRE-92684b97-47
0.322
MAR-TRE-85681e92-40
0.322
MAR-TRE-799db12b-47
0.322
MAR-TRE-66ac689e-95
0.322
MAR-TRE-c317dd82-96
0.321
MAR-TRE-9d18ae8c-1
0.319
MAR-TRE-92684b97-91
0.319
MAR-TRE-e82e6c98-52
0.319
MAR-TRE-4f781e27-4
0.319
MAR-TRE-c317dd82-90
0.319
MAR-TRE-9d18ae8c-80
0.319
MAR-TRE-66ac689e-92
0.319
MAR-TRE-8190bb11-6
0.319
MAR-TRE-c317dd82-100
0.318
MAR-TRE-a9136c7b-33
0.318