Molecular Properties | |
SMILES: | O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1 |
MW: | 538.88 |
Fraction sp3: | 0.14 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 112.41 |
cLogP: | 1.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
iodine
Filter9_metal
aryl iodide
unacceptable atoms
MAR-TRE-e86a56b5-49
0.561
MAR-TRE-66ac689e-87
0.549
MAR-TRE-66ac689e-81
0.544
MAR-TRE-4f781e27-56
0.543
MAR-TRE-e82e6c98-100
0.537
MAR-TRE-8190bb11-17
0.500
MAR-TRE-8190bb11-23
0.500
MAR-TRE-be9ff7d2-84
0.500
MAR-TRE-92684b97-98
0.493
MAR-TRE-66ac689e-19
0.481
MAR-TRE-e82e6c98-20
0.478
MAR-TRE-66ac689e-48
0.472
MAR-TRE-be9ff7d2-61
0.472
MAR-TRE-92684b97-5
0.467
MAR-TRE-87acfbcc-59
0.465
MAR-TRE-92684b97-41
0.464
MAR-TRE-be9ff7d2-10
0.462
MAR-TRE-4f781e27-93
0.461
MAR-TRE-4f781e27-39
0.449
MAR-TRE-92684b97-8
0.438
MAR-TRE-8190bb11-48
0.429
MAR-TRE-be9ff7d2-21
0.429
MAR-TRE-92684b97-97
0.425
MAR-TRE-c317dd82-41
0.424
MAR-TRE-e86a56b5-9
0.418
MAR-TRE-8190bb11-97
0.417
MAR-TRE-be9ff7d2-47
0.412
MAR-TRE-85681e92-78
0.411
MAR-TRE-8190bb11-70
0.410
MAR-TRE-be9ff7d2-9
0.407
MAR-TRE-92684b97-51
0.403
MAR-TRE-4f781e27-94
0.402
MAR-TRE-e82e6c98-30
0.400
MAR-TRE-9d18ae8c-59
0.400
MAR-TRE-e86a56b5-86
0.400
MAR-TRE-66ac689e-41
0.397
MAR-TRE-c317dd82-95
0.395
MAR-TRE-66ac689e-84
0.395
MAR-TRE-be9ff7d2-93
0.395
MAR-TRE-e82e6c98-79
0.395
MAR-TRE-8190bb11-71
0.394
MAR-TRE-92684b97-56
0.394
MAR-TRE-92684b97-27
0.394
MAR-TRE-be9ff7d2-16
0.392
MAR-TRE-92684b97-17
0.389
MAR-TRE-e86a56b5-79
0.387
MAR-TRE-9d18ae8c-97
0.387
MAR-TRE-e82e6c98-70
0.386
MAR-TRE-8190bb11-11
0.384
MAR-TRE-9d18ae8c-21
0.384
MAR-TRE-e82e6c98-71
0.378
MAR-TRE-66ac689e-18
0.378
MAR-TRE-e86a56b5-35
0.377
MAR-TRE-66ac689e-95
0.373
MAR-TRE-8190bb11-93
0.370
MAR-TRE-8190bb11-59
0.370
MAR-TRE-92684b97-35
0.370
MAR-TRE-e82e6c98-72
0.370
MAR-TRE-92684b97-86
0.368
MAR-TRE-c317dd82-94
0.368
MAR-TRE-92684b97-91
0.367
MAR-TRE-92684b97-80
0.365
MAR-TRE-9d18ae8c-64
0.365
MAR-TRE-a9136c7b-66
0.365
MAR-TRE-9d18ae8c-87
0.365
MAR-TRE-799db12b-79
0.364
MAR-TRE-e82e6c98-13
0.364
MAR-TRE-4f781e27-71
0.362
MAR-TRE-a9136c7b-46
0.362
MAR-TRE-c317dd82-21
0.362
MAR-TRE-4f781e27-27
0.361
MAR-TRE-8190bb11-18
0.361
MAR-TRE-66ac689e-62
0.361
MAR-TRE-799db12b-12
0.360
MAR-TRE-799db12b-96
0.360
MAR-TRE-92684b97-75
0.360
MAR-TRE-799db12b-61
0.360
MAR-TRE-66ac689e-85
0.359
MAR-TRE-be9ff7d2-86
0.359
MAR-TRE-e82e6c98-34
0.359
MAR-TRE-e82e6c98-46
0.358
MAR-TRE-8190bb11-35
0.357
MAR-TRE-9d18ae8c-19
0.357
MAR-TRE-9d18ae8c-24
0.357
MAR-TRE-85681e92-70
0.357
MAR-TRE-be9ff7d2-48
0.356
MAR-TRE-92684b97-87
0.356
MAR-TRE-4f781e27-40
0.355
MAR-TRE-92684b97-71
0.355
MAR-TRE-a9136c7b-49
0.354
MAR-TRE-66ac689e-97
0.354
MAR-TRE-be9ff7d2-97
0.354
MAR-TRE-92684b97-47
0.354
MAR-TRE-a9136c7b-58
0.354
MAR-TRE-66ac689e-57
0.351
MAR-TRE-8190bb11-28
0.351
MAR-TRE-e86a56b5-46
0.351
MAR-TRE-a9136c7b-33
0.351
MAR-TRE-799db12b-46
0.351
MAR-TRE-66ac689e-93
0.351