Molecular Properties | |
SMILES: | COc1cc(CCc2cc(NC(=O)c3cncnc3)n[nH]2)cc(OC)c1 |
MW: | 353.15 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 102.02 |
cLogP: | 2.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-4f781e27-16
0.402
MAR-TRE-be9ff7d2-49
0.392
MAR-TRE-e82e6c98-76
0.370
MAR-TRE-be9ff7d2-95
0.367
MAR-TRE-66ac689e-89
0.364
MAR-TRE-c317dd82-44
0.352
MAR-TRE-c317dd82-14
0.348
MAR-TRE-e82e6c98-74
0.341
MAR-TRE-4f781e27-35
0.341
MAR-TRE-4f781e27-56
0.341
MAR-TRE-8190bb11-58
0.333
MAR-TRE-be9ff7d2-83
0.333
MAR-TRE-4f781e27-47
0.330
MAR-TRE-4f781e27-60
0.330
MAR-TRE-4f781e27-37
0.330
MAR-TRE-799db12b-84
0.329
MAR-TRE-c317dd82-90
0.326
MAR-TRE-9d18ae8c-86
0.323
MAR-TRE-66ac689e-98
0.322
MAR-TRE-66ac689e-88
0.321
MAR-TRE-799db12b-41
0.321
MAR-TRE-8190bb11-70
0.319
MAR-TRE-4f781e27-58
0.318
MAR-TRE-be9ff7d2-36
0.317
MAR-TRE-a9136c7b-12
0.315
MAR-TRE-8190bb11-95
0.315
MAR-TRE-3e4e6814-87
0.314
MAR-TRE-799db12b-47
0.314
MAR-TRE-92684b97-92
0.312
MAR-TRE-66ac689e-23
0.310
MAR-TRE-66ac689e-57
0.310
MAR-TRE-be9ff7d2-5
0.309
MAR-TRE-92684b97-73
0.308
MAR-TRE-8190bb11-38
0.308
MAR-TRE-be9ff7d2-40
0.307
MAR-TRE-a9136c7b-98
0.307
MAR-TRE-be9ff7d2-15
0.307
MAR-TRE-9d18ae8c-24
0.305
MAR-TRE-be9ff7d2-73
0.305
MAR-TRE-9d18ae8c-19
0.305
MAR-TRE-66ac689e-87
0.304
MAR-TRE-e82e6c98-38
0.304
MAR-TRE-799db12b-33
0.304
MAR-TRE-8190bb11-4
0.304
MAR-TRE-92684b97-77
0.302
MAR-TRE-66ac689e-18
0.302
MAR-TRE-a9136c7b-9
0.302
MAR-TRE-4f781e27-18
0.301
MAR-TRE-66ac689e-11
0.301
MAR-TRE-66ac689e-97
0.300
MAR-TRE-92684b97-14
0.300
MAR-TRE-e82e6c98-65
0.299
MAR-TRE-92684b97-82
0.297
MAR-TRE-e82e6c98-14
0.297
MAR-TRE-8190bb11-69
0.295
MAR-TRE-4f781e27-31
0.295
MAR-TRE-66ac689e-93
0.295
MAR-TRE-799db12b-46
0.295
MAR-TRE-799db12b-94
0.295
MAR-TRE-92684b97-4
0.295
MAR-TRE-e82e6c98-80
0.294
MAR-TRE-66ac689e-86
0.294
MAR-TRE-799db12b-87
0.293
MAR-TRE-a9136c7b-59
0.293
MAR-TRE-8190bb11-49
0.292
MAR-TRE-9d18ae8c-58
0.292
MAR-TRE-8190bb11-77
0.292
MAR-TRE-799db12b-63
0.292
MAR-TRE-799db12b-79
0.292
MAR-TRE-be9ff7d2-62
0.292
MAR-TRE-799db12b-28
0.290
MAR-TRE-8190bb11-85
0.289
MAR-TRE-e82e6c98-41
0.289
MAR-TRE-66ac689e-37
0.289
MAR-TRE-e82e6c98-58
0.289
MAR-TRE-799db12b-39
0.289
MAR-TRE-799db12b-50
0.289
MAR-TRE-4f781e27-1
0.289
MAR-TRE-799db12b-92
0.289
MAR-TRE-a9136c7b-5
0.289
MAR-TRE-c317dd82-46
0.287
MAR-TRE-4f781e27-20
0.287
MAR-TRE-799db12b-86
0.287
MAR-TRE-a9136c7b-69
0.287
MAR-TRE-9d18ae8c-13
0.287
MAR-TRE-a9136c7b-78
0.287
MAR-TRE-799db12b-90
0.287
MAR-TRE-92684b97-55
0.286
MAR-TRE-9d18ae8c-35
0.286
MAR-TRE-799db12b-80
0.286
MAR-TRE-be9ff7d2-64
0.286
MAR-TRE-a9136c7b-34
0.286
MAR-TRE-92684b97-11
0.284
MAR-TRE-be9ff7d2-56
0.284
MAR-TRE-799db12b-31
0.283
MAR-TRE-92684b97-29
0.283
MAR-TRE-8190bb11-13
0.282
MAR-TRE-e82e6c98-77
0.282
MAR-TRE-8190bb11-18
0.281
MAR-TRE-be9ff7d2-53
0.281