Molecular Properties | |
SMILES: | COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1 |
MW: | 328.15 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 76.58 |
cLogP: | 1.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-be9ff7d2-95
0.579
MAR-TRE-c317dd82-14
0.539
MAR-TRE-c317dd82-3
0.518
MAR-TRE-e82e6c98-69
0.500
MAR-TRE-799db12b-29
0.461
MAR-TRE-be9ff7d2-42
0.447
MAR-TRE-e82e6c98-65
0.447
MAR-TRE-9d18ae8c-78
0.440
MAR-TRE-c317dd82-80
0.432
MAR-TRE-c317dd82-46
0.416
MAR-TRE-a9136c7b-89
0.398
MAR-TRE-9d18ae8c-90
0.398
MAR-TRE-a9136c7b-64
0.393
MAR-TRE-c317dd82-88
0.392
MAR-TRE-be9ff7d2-49
0.390
MAR-TRE-e82e6c98-96
0.386
MAR-TRE-e82e6c98-76
0.385
MAR-TRE-c317dd82-69
0.384
MAR-TRE-be9ff7d2-62
0.375
MAR-TRE-799db12b-92
0.371
MAR-TRE-c317dd82-89
0.368
MAR-TRE-be9ff7d2-8
0.368
MAR-TRE-c317dd82-8
0.367
MAR-TRE-8190bb11-77
0.366
MAR-TRE-e82e6c98-78
0.360
MAR-TRE-e82e6c98-86
0.360
MAR-TRE-e82e6c98-81
0.358
MAR-TRE-a9136c7b-69
0.356
MAR-TRE-a9136c7b-5
0.356
MAR-TRE-66ac689e-99
0.352
MAR-TRE-c317dd82-65
0.348
MAR-TRE-799db12b-47
0.341
MAR-TRE-92684b97-14
0.341
MAR-TRE-4f781e27-18
0.341
MAR-TRE-9d18ae8c-13
0.341
MAR-TRE-92684b97-57
0.338
MAR-TRE-66ac689e-57
0.338
MAR-TRE-799db12b-94
0.337
MAR-TRE-4f781e27-35
0.337
MAR-TRE-e82e6c98-33
0.333
MAR-TRE-a9136c7b-98
0.333
MAR-TRE-799db12b-41
0.333
MAR-TRE-66ac689e-98
0.333
MAR-TRE-e82e6c98-99
0.333
MAR-TRE-9d18ae8c-86
0.333
MAR-TRE-4f781e27-16
0.333
MAR-TRE-66ac689e-54
0.330
MAR-TRE-799db12b-28
0.330
MAR-TRE-799db12b-50
0.329
MAR-TRE-8190bb11-58
0.329
MAR-TRE-66ac689e-18
0.329
MAR-TRE-92684b97-77
0.329
MAR-TRE-799db12b-19
0.326
MAR-TRE-a9136c7b-96
0.326
MAR-TRE-799db12b-80
0.326
MAR-TRE-66ac689e-97
0.326
MAR-TRE-e82e6c98-28
0.326
MAR-TRE-4f781e27-37
0.326
MAR-TRE-e82e6c98-14
0.322
MAR-TRE-4f781e27-56
0.322
MAR-TRE-92684b97-29
0.322
MAR-TRE-be9ff7d2-19
0.321
MAR-TRE-66ac689e-93
0.321
MAR-TRE-92684b97-7
0.321
MAR-TRE-799db12b-46
0.321
MAR-TRE-66ac689e-23
0.321
MAR-TRE-be9ff7d2-53
0.319
MAR-TRE-92684b97-73
0.318
MAR-TRE-8190bb11-38
0.318
MAR-TRE-a9136c7b-59
0.318
MAR-TRE-92684b97-28
0.318
MAR-TRE-92684b97-20
0.318
MAR-TRE-e82e6c98-41
0.316
MAR-TRE-a9136c7b-86
0.315
MAR-TRE-9d18ae8c-24
0.315
MAR-TRE-be9ff7d2-73
0.315
MAR-TRE-4f781e27-79
0.315
MAR-TRE-66ac689e-87
0.315
MAR-TRE-8190bb11-70
0.315
MAR-TRE-e82e6c98-35
0.314
MAR-TRE-e82e6c98-34
0.314
MAR-TRE-799db12b-5
0.314
MAR-TRE-e82e6c98-71
0.313
MAR-TRE-9d18ae8c-72
0.312
MAR-TRE-799db12b-45
0.312
MAR-TRE-a9136c7b-47
0.311
MAR-TRE-799db12b-90
0.311
MAR-TRE-e82e6c98-53
0.311
MAR-TRE-be9ff7d2-64
0.310
MAR-TRE-e82e6c98-22
0.310
MAR-TRE-e82e6c98-48
0.310
MAR-TRE-c317dd82-18
0.310
MAR-TRE-799db12b-84
0.310
MAR-TRE-be9ff7d2-88
0.309
MAR-TRE-be9ff7d2-52
0.309
MAR-TRE-a9136c7b-95
0.308
MAR-TRE-92684b97-62
0.307
COM-UCB-1ef4e90e-18
0.306
MAR-TRE-4f781e27-22
0.306
MAR-TRE-92684b97-39
0.306