Molecular Properties | |
SMILES: | COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I |
MW: | 396.99 |
Fraction sp3: | 0.14 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 81.18 |
cLogP: | 1.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
iodine
Filter9_metal
aryl iodide
unacceptable atoms
Ester
MAR-TRE-92684b97-27
0.695
MAR-TRE-4f781e27-86
0.651
MAR-TRE-9d18ae8c-17
0.563
MAR-TRE-a9136c7b-91
0.536
MAR-TRE-4f781e27-14
0.522
MAR-TRE-9d18ae8c-60
0.507
MAR-TRE-9d18ae8c-85
0.500
MAR-TRE-4f781e27-45
0.493
MAR-TRE-8190bb11-91
0.485
MAR-TRE-92684b97-50
0.471
MAR-TRE-66ac689e-71
0.466
MAR-TRE-66ac689e-52
0.462
MAR-TRE-a9136c7b-70
0.459
MAR-TRE-9d18ae8c-64
0.457
MAR-TRE-66ac689e-84
0.446
MAR-TRE-c317dd82-48
0.433
MAR-TRE-9d18ae8c-99
0.427
MAR-TRE-be9ff7d2-86
0.427
MAR-TRE-92684b97-17
0.423
MAR-TRE-66ac689e-93
0.419
MAR-TRE-799db12b-78
0.418
MAR-TRE-e82e6c98-30
0.414
MAR-TRE-8190bb11-10
0.413
MAR-TRE-799db12b-23
0.411
MAR-TRE-9d18ae8c-8
0.408
MAR-TRE-799db12b-85
0.407
MAR-TRE-92684b97-84
0.405
MAR-TRE-be9ff7d2-97
0.403
MAR-TRE-8190bb11-25
0.403
MAR-TRE-4f781e27-9
0.402
MAR-TRE-9d18ae8c-28
0.400
MAR-TRE-799db12b-95
0.400
MAR-TRE-92684b97-80
0.397
MAR-TRE-92684b97-99
0.397
MAR-TRE-92684b97-68
0.395
MAR-TRE-799db12b-79
0.395
MAR-TRE-4f781e27-91
0.392
MAR-TRE-8190bb11-71
0.389
MAR-TRE-92684b97-71
0.387
MAR-TRE-4f781e27-69
0.386
MAR-TRE-be9ff7d2-64
0.385
MAR-TRE-8190bb11-28
0.384
MAR-TRE-8190bb11-59
0.384
MAR-TRE-92684b97-35
0.384
MAR-TRE-66ac689e-36
0.383
MAR-TRE-9d18ae8c-97
0.382
MAR-TRE-a9136c7b-67
0.380
MAR-TRE-a9136c7b-66
0.378
MAR-TRE-92684b97-2
0.378
MAR-TRE-c317dd82-41
0.377
MAR-TRE-a9136c7b-98
0.377
MAR-TRE-66ac689e-61
0.375
MAR-TRE-8190bb11-14
0.375
MAR-TRE-8190bb11-26
0.375
MAR-TRE-92684b97-93
0.373
MAR-TRE-4f781e27-27
0.373
MAR-TRE-e82e6c98-71
0.373
MAR-TRE-92684b97-77
0.373
MAR-TRE-66ac689e-18
0.373
MAR-TRE-8190bb11-70
0.370
MAR-TRE-92684b97-56
0.370
MAR-TRE-a9136c7b-36
0.368
MAR-TRE-66ac689e-95
0.368
MAR-TRE-8190bb11-98
0.368
MAR-TRE-a9136c7b-58
0.366
MAR-TRE-66ac689e-57
0.365
MAR-TRE-c317dd82-94
0.364
MAR-TRE-799db12b-46
0.364
MAR-TRE-799db12b-55
0.364
MAR-TRE-66ac689e-79
0.364
MAR-TRE-66ac689e-80
0.364
MAR-TRE-9d18ae8c-40
0.364
MAR-TRE-a9136c7b-22
0.364
MAR-TRE-8190bb11-11
0.360
MAR-TRE-e82e6c98-13
0.359
MAR-TRE-4f781e27-71
0.358
MAR-TRE-a9136c7b-46
0.358
MAR-TRE-92684b97-32
0.357
MAR-TRE-9d18ae8c-59
0.356
MAR-TRE-799db12b-61
0.355
MAR-TRE-799db12b-96
0.355
MAR-TRE-4f781e27-24
0.355
MAR-TRE-be9ff7d2-3
0.355
MAR-TRE-8190bb11-54
0.355
MAR-TRE-9d18ae8c-37
0.354
MAR-TRE-e82e6c98-34
0.354
MAR-TRE-8190bb11-67
0.354
MAR-TRE-e82e6c98-77
0.351
MAR-TRE-799db12b-91
0.351
MAR-TRE-799db12b-47
0.351
MAR-TRE-4f781e27-51
0.350
MAR-TRE-9d18ae8c-41
0.350
MAR-TRE-66ac689e-97
0.350
MAR-TRE-a9136c7b-12
0.349
MAR-TRE-4f781e27-5
0.348
MAR-TRE-be9ff7d2-47
0.347
MAR-TRE-8190bb11-48
0.347
MAR-TRE-66ac689e-72
0.346
MAR-TRE-799db12b-94
0.346
MAR-TRE-92684b97-86
0.346