Molecular Properties | |
SMILES: | O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1 |
MW: | 275.09 |
Fraction sp3: | 0.15 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 5 |
TPSA: | 115.57 |
cLogP: | 1.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
catechol
catechol_A(92)
MAR-TRE-85681e92-42
0.712
MAR-TRE-85681e92-78
0.712
MAR-TRE-85681e92-40
0.712
MAR-TRE-85681e92-70
0.632
MAR-TRE-85681e92-74
0.593
MAR-TRE-85681e92-91
0.583
MAR-TRE-85681e92-29
0.565
MAR-TRE-85681e92-57
0.509
MAR-TRE-8190bb11-97
0.493
MAR-TRE-85681e92-73
0.491
MAR-TRE-e86a56b5-35
0.486
MAR-TRE-fffca54f-71
0.464
MAR-TRE-85681e92-51
0.462
MAR-TRE-85681e92-45
0.453
MAR-TRE-85681e92-88
0.450
MAR-TRE-85681e92-34
0.448
MAR-TRE-85681e92-60
0.447
MAR-TRE-85681e92-64
0.447
MAR-TRE-85681e92-38
0.429
MAR-TRE-66ac689e-87
0.421
MAR-TRE-85681e92-20
0.418
MAR-TRE-fffca54f-79
0.393
MAR-TRE-85681e92-39
0.385
MAR-TRE-85681e92-92
0.367
MAR-TRE-85681e92-56
0.360
MAR-TRE-85681e92-83
0.357
MAR-TRE-66ac689e-81
0.355
MAR-TRE-8190bb11-23
0.349
MAR-TRE-4f781e27-56
0.342
MAR-TRE-85681e92-49
0.338
MAR-TRE-4f781e27-24
0.333
MAR-TRE-4f39ef4a-21
0.333
MAR-TRE-8190bb11-17
0.329
MAR-TRE-8190bb11-76
0.325
MAR-TRE-4f781e27-39
0.324
MAR-TRE-be9ff7d2-84
0.321
MAR-TRE-92684b97-41
0.320
MAR-TRE-66ac689e-19
0.318
MAR-TRE-e86a56b5-41
0.316
MAR-TRE-85681e92-37
0.315
MAR-TRE-8190bb11-68
0.313
MAR-TRE-92684b97-98
0.310
MAR-TRE-85681e92-47
0.309
MAR-TRE-85681e92-71
0.304
MAR-TRE-87acfbcc-51
0.299
MAR-TRE-66ac689e-41
0.299
MAR-TRE-e82e6c98-20
0.299
MAR-TRE-e86a56b5-20
0.297
MAR-TRE-fffca54f-61
0.297
MAR-TRE-85681e92-85
0.296
FAB-ASS-ec2fd593-2
0.294
MAR-TRE-e86a56b5-45
0.294
MAR-TRE-e86a56b5-62
0.294
FAB-ASS-ec2fd593-1
0.293
MAR-TRE-92684b97-86
0.291
MAR-TRE-8190bb11-18
0.291
MAR-TRE-8190bb11-48
0.289
MAR-TRE-e86a56b5-71
0.288
MAR-TRE-fffca54f-96
0.288
MAR-TRE-e86a56b5-63
0.288
MAR-TRE-92684b97-85
0.287
MAR-TRE-9d18ae8c-19
0.287
MAR-TRE-e86a56b5-52
0.286
MAR-TRE-8190bb11-70
0.286
MAR-TRE-d3c2bf0e-3
0.286
MAR-TRE-92684b97-51
0.286
MAR-TRE-66ac689e-48
0.284
MAR-TRE-87acfbcc-93
0.284
MAR-TRE-e86a56b5-88
0.284
MAR-TRE-4f781e27-93
0.282
MAR-TRE-66ac689e-97
0.280
MAR-TRE-92684b97-47
0.280
MAR-TRE-e86a56b5-66
0.280
MAR-TRE-92684b97-92
0.279
MAR-TRE-e82e6c98-100
0.278
MAR-TRE-9d18ae8c-20
0.278
MAR-TRE-66ac689e-92
0.277
MAR-TRE-e86a56b5-64
0.275
MAR-TRE-e86a56b5-40
0.275
MAR-TRE-87acfbcc-59
0.275
MAR-TRE-8190bb11-35
0.273
MAR-TRE-9d18ae8c-24
0.273
MAR-TRE-be9ff7d2-10
0.273
MAR-TRE-66ac689e-68
0.272
MAR-TRE-fd17a9b8-75
0.271
JAN-GHE-5a013bed-9
0.270
MAR-TRE-9d18ae8c-21
0.269
MAR-TRE-be9ff7d2-61
0.268
MAR-TRE-be9ff7d2-93
0.268
MAR-TRE-e86a56b5-47
0.268
MAR-TRE-e82e6c98-70
0.267
KEI-TRE-bda2794f-1
0.267
MAR-TRE-66ac689e-18
0.266
MAR-TRE-92684b97-75
0.266
MAR-TRE-85681e92-93
0.266
MAR-TRE-799db12b-15
0.265
MAR-TRE-a9136c7b-49
0.265
MAR-TRE-85681e92-61
0.265
BEN-DND-93268d01-1
0.264
BEN-DND-03406596-12
0.264