Molecular Properties | |
SMILES: | O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1 |
MW: | 291.09 |
Fraction sp3: | 0.15 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 5 |
TPSA: | 135.8 |
cLogP: | 0.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
catechol
hydroquinone
Filter58_polyphenol2
2,4,5trihydroxyphenyl
dihydroxybenzene
catechol_A(92)
MAR-TRE-85681e92-46
0.565
MAR-TRE-85681e92-57
0.519
MAR-TRE-85681e92-40
0.515
MAR-TRE-85681e92-70
0.508
MAR-TRE-85681e92-45
0.500
MAR-TRE-85681e92-73
0.500
MAR-TRE-85681e92-60
0.493
MAR-TRE-85681e92-64
0.493
MAR-TRE-85681e92-42
0.493
MAR-TRE-85681e92-78
0.493
MAR-TRE-85681e92-74
0.476
MAR-TRE-85681e92-91
0.469
MAR-TRE-85681e92-88
0.458
MAR-TRE-85681e92-38
0.453
MAR-TRE-85681e92-20
0.442
MAR-TRE-e86a56b5-51
0.421
MAR-TRE-85681e92-34
0.391
MAR-TRE-85681e92-51
0.382
MAR-TRE-85681e92-92
0.373
MAR-TRE-85681e92-39
0.369
MAR-TRE-85681e92-49
0.343
MAR-TRE-85681e92-83
0.339
MAR-TRE-66ac689e-87
0.321
MAR-TRE-4f39ef4a-11
0.320
MAR-TRE-e82e6c98-100
0.316
MAR-TRE-be9ff7d2-10
0.306
MAR-TRE-be9ff7d2-61
0.304
MAR-TRE-66ac689e-48
0.304
MAR-TRE-8190bb11-97
0.303
MAR-TRE-4f781e27-24
0.303
MAR-TRE-85681e92-37
0.301
MAR-TRE-85681e92-85
0.300
MAR-TRE-85681e92-56
0.295
MAR-TRE-8190bb11-48
0.293
MAR-TRE-be9ff7d2-84
0.291
MAR-TRE-66ac689e-81
0.291
MAR-TRE-85681e92-71
0.290
MAR-TRE-be9ff7d2-21
0.289
MAR-TRE-92684b97-5
0.289
MAR-TRE-85681e92-61
0.288
MAR-TRE-e82e6c98-20
0.286
MAR-TRE-66ac689e-41
0.286
BEN-DND-03406596-4
0.286
BEN-DND-93268d01-1
0.286
BEN-DND-03406596-11
0.286
BEN-DND-03406596-12
0.286
MAR-TRE-4f781e27-56
0.280
MAR-TRE-92684b97-86
0.278
MAR-TRE-4f781e27-39
0.276
MAR-TRE-fd17a9b8-75
0.275
MAR-TRE-92684b97-41
0.273
MAR-TRE-e86a56b5-35
0.272
MAR-TRE-8190bb11-17
0.271
MAR-TRE-85681e92-93
0.270
MAR-TRE-66ac689e-97
0.268
MAR-TRE-92684b97-98
0.267
MAR-TRE-799db12b-12
0.267
MAR-TRE-87acfbcc-54
0.267
MAR-TRE-85681e92-22
0.265
MAR-TRE-c317dd82-95
0.264
MAR-TRE-c317dd82-41
0.264
MAR-TRE-8190bb11-71
0.263
MAR-TRE-8190bb11-35
0.261
MAR-TRE-be9ff7d2-9
0.261
MAR-TRE-92684b97-97
0.261
MAR-TRE-66ac689e-68
0.259
MAR-TRE-92684b97-85
0.259
MAR-TRE-8190bb11-10
0.259
MAR-TRE-4f781e27-94
0.258
MAR-TRE-92684b97-8
0.258
MAR-TRE-85681e92-47
0.257
JAN-GHE-5a013bed-9
0.257
MAR-TRE-92684b97-51
0.256
MAR-TRE-be9ff7d2-93
0.256
MAR-TRE-e82e6c98-79
0.256
MAR-TRE-4f781e27-93
0.256
MAR-TRE-85681e92-65
0.254
MAR-TRE-799db12b-96
0.253
MAR-TRE-8190bb11-76
0.253
MAR-TRE-8190bb11-18
0.250
MAR-TRE-4f781e27-27
0.250
MAR-TRE-a9136c7b-22
0.247
MAR-TRE-4f781e27-69
0.247
MAR-TRE-9d18ae8c-19
0.247
MAR-TRE-8190bb11-23
0.247
MAR-TRE-66ac689e-19
0.247
MAR-TRE-4f781e27-71
0.247
MAR-TRE-8190bb11-14
0.247
MAR-TRE-66ac689e-93
0.247
MAR-TRE-87acfbcc-59
0.247
MAR-TRE-c317dd82-21
0.247
MAR-TRE-fffca54f-71
0.246
MAR-TRE-4f781e27-6
0.244
MAR-TRE-799db12b-79
0.244
MAR-TRE-8190bb11-28
0.244
MAK-UNK-748f8b7a-10
0.244
MAR-TRE-8190bb11-59
0.244
MAR-TRE-e82e6c98-72
0.244
MAR-TRE-92684b97-17
0.244
MAR-TRE-92684b97-35
0.244