Molecular Properties | |
SMILES: | COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1 |
MW: | 273.11 |
Fraction sp3: | 0.21 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.34 |
cLogP: | 1.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-85681e92-70
0.698
MAR-TRE-85681e92-74
0.685
MAR-TRE-85681e92-46
0.583
MAR-TRE-85681e92-42
0.581
MAR-TRE-85681e92-51
0.559
MAR-TRE-85681e92-40
0.556
MAR-TRE-85681e92-78
0.556
MAR-TRE-e86a56b5-64
0.545
MAR-TRE-85681e92-20
0.514
MAR-TRE-85681e92-57
0.509
MAR-TRE-85681e92-73
0.491
MAR-TRE-85681e92-88
0.474
MAR-TRE-85681e92-29
0.469
MAR-TRE-e86a56b5-83
0.458
MAR-TRE-85681e92-45
0.432
MAR-TRE-85681e92-38
0.427
MAR-TRE-e86a56b5-46
0.418
MAR-TRE-4f781e27-56
0.411
MAR-TRE-85681e92-92
0.411
MAR-TRE-85681e92-64
0.408
MAR-TRE-85681e92-60
0.408
MAR-TRE-66ac689e-18
0.406
MAR-TRE-66ac689e-87
0.400
MAR-TRE-66ac689e-57
0.397
MAR-TRE-799db12b-50
0.384
MAR-TRE-85681e92-39
0.381
MAR-TRE-799db12b-47
0.380
MAR-TRE-799db12b-84
0.380
MAR-TRE-799db12b-94
0.375
MAR-TRE-799db12b-46
0.375
MAR-TRE-92684b97-92
0.372
MAR-TRE-799db12b-80
0.360
MAR-TRE-a9136c7b-69
0.359
MAR-TRE-85681e92-49
0.354
MAR-TRE-85681e92-83
0.352
MAR-TRE-66ac689e-81
0.351
MAR-TRE-a9136c7b-59
0.351
MAR-TRE-87acfbcc-51
0.347
MAR-TRE-66ac689e-89
0.346
MAR-TRE-8190bb11-70
0.346
MAR-TRE-4f781e27-60
0.342
MAR-TRE-e86a56b5-74
0.338
MAR-TRE-66ac689e-23
0.338
MAR-TRE-9d18ae8c-19
0.329
MAR-TRE-9d18ae8c-24
0.329
MAR-TRE-799db12b-28
0.329
MAR-TRE-4f781e27-24
0.329
MAR-TRE-85681e92-37
0.329
MAR-TRE-8190bb11-17
0.325
MAR-TRE-66ac689e-97
0.325
MAR-TRE-85681e92-34
0.324
MAR-TRE-fffca54f-96
0.323
MAR-TRE-e86a56b5-63
0.323
MAR-TRE-799db12b-31
0.321
MAR-TRE-66ac689e-93
0.320
MAR-TRE-8190bb11-48
0.319
MAR-TRE-4f781e27-39
0.319
MAR-TRE-fd17a9b8-61
0.319
MAR-TRE-9d18ae8c-86
0.317
MAR-TRE-8190bb11-18
0.317
MAR-TRE-a9136c7b-98
0.316
MAR-TRE-be9ff7d2-84
0.316
MAR-TRE-92684b97-41
0.315
MAR-TRE-92684b97-51
0.315
MAR-TRE-799db12b-41
0.315
MAR-TRE-66ac689e-19
0.313
MAR-TRE-8190bb11-23
0.313
MAR-TRE-8190bb11-67
0.312
RAL-THA-2d450e86-4
0.312
MAR-TRE-e82e6c98-20
0.311
MAR-TRE-1c920f6f-59
0.308
MAR-TRE-be9ff7d2-64
0.308
MAR-TRE-92684b97-98
0.305
MAR-TRE-e82e6c98-14
0.304
MAR-TRE-7f7bb9f0-90
0.303
MAR-TRE-be9ff7d2-49
0.301
MAR-TRE-92684b97-1
0.301
MAR-TRE-92684b97-73
0.300
MAR-TRE-c317dd82-38
0.299
MAR-TRE-66ac689e-98
0.299
MAR-TRE-85681e92-71
0.299
MAR-TRE-e86a56b5-47
0.299
KEI-TRE-fa9ada3e-1
0.298
KEI-TRE-12d22e85-1
0.298
MAR-TRE-e82e6c98-76
0.297
MAR-TRE-85681e92-61
0.297
MAR-TRE-4f781e27-36
0.295
MAR-TRE-e86a56b5-41
0.295
MAR-TRE-66ac689e-48
0.295
BEN-DND-03406596-4
0.294
BEN-DND-93268d01-1
0.294
BEN-DND-03406596-11
0.294
BEN-DND-03406596-12
0.294
MAR-TRE-92684b97-75
0.293
MAR-TRE-92684b97-77
0.293
MAR-TRE-8190bb11-97
0.293
MAR-TRE-8190bb11-68
0.293
MAR-TRE-a9136c7b-49
0.291
MAR-TRE-85681e92-85
0.290
MAR-TRE-92684b97-72
0.289