Molecular Properties | |
SMILES: | O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1 |
MW: | 291.09 |
Fraction sp3: | 0.15 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 5 |
TPSA: | 135.8 |
cLogP: | 0.49 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
catechol
catechol_A(92)
MAR-TRE-85681e92-49
0.579
MAR-TRE-85681e92-92
0.473
MAR-TRE-fffca54f-61
0.464
MAR-TRE-e86a56b5-20
0.464
MAR-TRE-85681e92-46
0.448
MAR-TRE-85681e92-56
0.423
MAR-TRE-85681e92-39
0.413
MAR-TRE-85681e92-29
0.391
MAR-TRE-85681e92-57
0.390
MAR-TRE-85681e92-40
0.389
MAR-TRE-85681e92-73
0.377
MAR-TRE-85681e92-78
0.370
MAR-TRE-85681e92-42
0.370
MAR-TRE-85681e92-70
0.353
MAR-TRE-87acfbcc-83
0.351
MAR-TRE-85681e92-88
0.344
MAR-TRE-85681e92-64
0.329
MAR-TRE-4f39ef4a-63
0.329
MAR-TRE-85681e92-74
0.329
MAR-TRE-85681e92-91
0.324
MAR-TRE-85681e92-45
0.317
MAR-TRE-85681e92-83
0.316
MAR-TRE-d3c2bf0e-6
0.314
MAR-TRE-85681e92-71
0.309
MAR-TRE-85681e92-51
0.306
BEN-DND-93268d01-1
0.304
BEN-DND-03406596-4
0.304
BEN-DND-03406596-11
0.304
BEN-DND-03406596-12
0.304
MAR-TRE-8190bb11-97
0.303
MAR-TRE-85681e92-60
0.298
MAR-TRE-85681e92-38
0.298
MAR-TRE-85681e92-20
0.291
MAR-TRE-66ac689e-41
0.286
MAR-TRE-a9136c7b-49
0.284
MAR-TRE-85681e92-37
0.284
MAR-TRE-85681e92-85
0.282
MAR-TRE-36bf7dba-78
0.280
MAR-TRE-92684b97-86
0.278
MAR-TRE-87acfbcc-29
0.277
MAR-TRE-4f39ef4a-14
0.276
MAR-TRE-799db12b-79
0.275
MAR-TRE-92684b97-80
0.273
MAR-TRE-9d18ae8c-21
0.273
MAR-TRE-66ac689e-71
0.272
MAR-TRE-66ac689e-18
0.269
MAR-TRE-66ac689e-97
0.268
MAR-TRE-9d18ae8c-59
0.267
MAR-TRE-fffca54f-71
0.266
MAR-TRE-c317dd82-41
0.264
MAR-TRE-8190bb11-71
0.263
MAR-TRE-92684b97-56
0.263
MAR-TRE-9d18ae8c-40
0.263
MAR-TRE-66ac689e-93
0.263
MAR-TRE-a9136c7b-62
0.262
MAR-TRE-799db12b-32
0.259
MAR-TRE-66ac689e-81
0.259
MAR-TRE-66ac689e-87
0.259
MAR-TRE-92684b97-51
0.256
MAR-TRE-be9ff7d2-86
0.256
MAR-TRE-a9136c7b-71
0.256
MAR-TRE-e82e6c98-70
0.253
MAR-TRE-799db12b-61
0.253
MAR-TRE-799db12b-96
0.253
MAR-TRE-66ac689e-32
0.253
MAR-TRE-8190bb11-54
0.253
MAR-TRE-92684b97-47
0.253
MAR-TRE-85681e92-61
0.250
MAR-TRE-66ac689e-95
0.250
MAR-TRE-92684b97-71
0.250
MAR-TRE-85681e92-93
0.250
MAR-TRE-a9136c7b-21
0.247
MAR-TRE-4f781e27-71
0.247
MAR-TRE-36bf7dba-93
0.247
MAR-TRE-799db12b-46
0.247
MAR-TRE-9d18ae8c-28
0.247
MAR-TRE-66ac689e-80
0.247
MAR-TRE-85681e92-22
0.246
MAR-TRE-8190bb11-10
0.244
MAR-TRE-8190bb11-48
0.244
MAR-TRE-8190bb11-59
0.244
MAR-TRE-92684b97-17
0.244
MAR-TRE-4f781e27-39
0.244
MAR-TRE-92684b97-35
0.244
MAR-TRE-8190bb11-28
0.244
MAR-TRE-8190bb11-68
0.241
MAR-TRE-e86a56b5-35
0.241
MAR-TRE-e82e6c98-58
0.241
MAR-TRE-8190bb11-11
0.241
MAR-TRE-9d18ae8c-85
0.241
MAR-TRE-8190bb11-47
0.241
JAN-GHE-5a013bed-9
0.240
MAR-TRE-85681e92-52
0.240
GGM-FNM-12cd6902-1
0.240
MAR-TRE-85681e92-47
0.239
MAR-TRE-87acfbcc-38
0.239
MAR-TRE-92684b97-2
0.239
MAR-TRE-8190bb11-76
0.239
MAR-TRE-66ac689e-94
0.238
MAR-TRE-4f39ef4a-18
0.238