Molecular Properties | |
SMILES: | O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cncnc1 |
MW: | 326.1 |
Fraction sp3: | 0.12 |
HBA: | 5 |
HBD: | 4 |
Rotatable Bonds: | 5 |
TPSA: | 128.2 |
cLogP: | 1.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-85681e92-45
0.662
MAR-TRE-c317dd82-38
0.566
MAR-TRE-4f781e27-26
0.554
MAR-UCB-195bc32d-4
0.535
MAR-TRE-4f781e27-94
0.530
MAR-TRE-92684b97-97
0.518
MAR-TRE-be9ff7d2-9
0.518
MAR-TRE-be9ff7d2-21
0.488
MAR-TRE-799db12b-12
0.483
MAR-TRE-4f781e27-69
0.482
MAR-TRE-4f781e27-6
0.477
MAR-TRE-85681e92-60
0.476
MAR-TRE-be9ff7d2-61
0.475
MAR-TRE-66ac689e-48
0.475
MAR-TRE-92684b97-5
0.470
MAR-TRE-85681e92-20
0.465
MAR-TRE-4f781e27-24
0.462
MAR-TRE-85681e92-38
0.459
MAR-TRE-85681e92-10
0.458
MAR-TRE-e82e6c98-100
0.456
MAR-TRE-66ac689e-87
0.452
MAR-TRE-66ac689e-81
0.444
MAR-TRE-4f781e27-56
0.429
MAR-TRE-92684b97-8
0.427
MAR-TRE-be9ff7d2-84
0.427
MAR-TRE-e82e6c98-20
0.425
MAR-UCB-195bc32d-16
0.423
JOH-MSK-a63bdd1d-4
0.423
MAR-TRE-8190bb11-17
0.414
MAR-TRE-4f781e27-93
0.414
MAR-TRE-4f39ef4a-31
0.411
MAR-TRE-92684b97-98
0.409
MAR-TRE-85681e92-64
0.409
MAR-TRE-92684b97-67
0.402
MAR-TRE-be9ff7d2-73
0.400
MAR-TRE-8190bb11-23
0.400
JOH-MEM-5e386bbd-7
0.397
MAR-TRE-c317dd82-56
0.396
MAR-TRE-92684b97-41
0.395
MAR-TRE-4f781e27-5
0.394
MAR-TRE-a9136c7b-22
0.394
MAR-TRE-e82e6c98-79
0.388
MAR-TRE-8190bb11-71
0.388
MAR-TRE-66ac689e-19
0.385
MAR-TRE-4f781e27-39
0.383
MAR-TRE-8190bb11-48
0.383
JOH-MSK-a63bdd1d-9
0.377
MAR-UCB-195bc32d-19
0.377
MAR-TRE-c317dd82-41
0.377
MAR-TRE-66ac689e-41
0.373
MAR-TRE-8190bb11-25
0.368
MAR-TRE-c317dd82-95
0.359
MAR-TRE-4f781e27-27
0.359
MAR-TRE-be9ff7d2-93
0.356
MAR-TRE-66ac689e-84
0.356
MAR-TRE-8190bb11-35
0.355
MAR-TRE-799db12b-79
0.345
MAR-TRE-36bf7dba-75
0.344
MAR-TRE-8190bb11-54
0.341
MAR-TRE-8190bb11-97
0.341
MAR-TRE-8190bb11-70
0.341
MAR-TRE-a9136c7b-49
0.337
MAR-TRE-92684b97-47
0.337
MAR-TRE-92684b97-35
0.333
MAR-TRE-be9ff7d2-47
0.333
MAR-TRE-4f781e27-82
0.330
MAR-TRE-66ac689e-52
0.330
MAR-TRE-e82e6c98-51
0.330
MAR-TRE-a9136c7b-66
0.329
MAR-TRE-92684b97-51
0.329
MAR-TRE-8190bb11-91
0.329
MAR-TRE-9d18ae8c-26
0.326
MAR-TRE-be9ff7d2-86
0.326
MAR-TRE-f5c2d31c-47
0.326
MAR-TRE-799db12b-96
0.326
MAR-TRE-799db12b-61
0.326
MAR-TRE-92684b97-63
0.325
MAR-TRE-799db12b-78
0.323
MAR-TRE-be9ff7d2-16
0.322
MAR-TRE-9d18ae8c-67
0.322
MAR-TRE-be9ff7d2-90
0.321
MAR-TRE-92684b97-50
0.321
MAR-TRE-92684b97-87
0.321
MAR-TRE-92684b97-27
0.321
MAR-TRE-be9ff7d2-7
0.320
MAR-TRE-85681e92-12
0.319
MAR-TRE-92684b97-92
0.319
MAR-TRE-4f781e27-4
0.319
MAR-TRE-4f781e27-68
0.319
MAR-TRE-66ac689e-93
0.318
MAR-TRE-9d18ae8c-28
0.318
MAR-TRE-8190bb11-59
0.318
MAR-TRE-8190bb11-28
0.318
MAR-TRE-4f781e27-73
0.318
MAR-TRE-92684b97-17
0.318
MAR-TRE-8190bb11-18
0.316
MAR-TRE-85681e92-33
0.315
MAR-TRE-799db12b-32
0.315
MAR-TRE-66ac689e-68
0.315
MAR-TRE-8190bb11-11
0.314