Molecular Properties | |
SMILES: | COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1 |
MW: | 314.14 |
Fraction sp3: | 0.38 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 86.23 |
cLogP: | 1.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-e82e6c98-53
0.685
MAR-TRE-799db12b-92
0.671
MAR-TRE-a9136c7b-96
0.577
MAR-TRE-92684b97-57
0.421
MAR-TRE-e82e6c98-81
0.420
MAR-TRE-be9ff7d2-62
0.400
MAR-TRE-be9ff7d2-69
0.386
MAR-TRE-92684b97-28
0.375
MAR-TRE-a9136c7b-86
0.370
MAR-TRE-9d18ae8c-13
0.367
MAR-TRE-92684b97-39
0.365
MAR-TRE-c317dd82-44
0.360
MAR-TRE-9d18ae8c-93
0.357
MAR-TRE-e82e6c98-34
0.356
MAR-TRE-c317dd82-14
0.356
MAR-TRE-92684b97-62
0.348
MAR-TRE-9d18ae8c-90
0.344
MAR-TRE-9d18ae8c-86
0.344
MAR-TRE-c317dd82-46
0.341
MAR-TRE-c317dd82-18
0.337
MAR-TRE-92684b97-14
0.337
MAR-TRE-a9136c7b-47
0.337
MAR-TRE-4f781e27-18
0.337
MAR-TRE-66ac689e-69
0.337
MAR-TRE-be9ff7d2-52
0.333
MAR-TRE-799db12b-29
0.333
MAR-TRE-8190bb11-41
0.330
MAR-TRE-a9136c7b-2
0.326
MAR-TRE-c317dd82-32
0.323
MAR-TRE-be9ff7d2-75
0.323
MAR-TRE-e82e6c98-28
0.322
MAR-TRE-e82e6c98-65
0.322
MAR-TRE-be9ff7d2-42
0.322
MAR-TRE-a9136c7b-95
0.319
MAR-TRE-be9ff7d2-30
0.319
MAR-TRE-4f781e27-35
0.319
MAR-TRE-c317dd82-88
0.317
MAR-TRE-c317dd82-65
0.316
MAR-TRE-a9136c7b-63
0.316
MAR-TRE-799db12b-71
0.316
MAR-TRE-be9ff7d2-22
0.315
MAR-TRE-92684b97-70
0.314
MAR-TRE-799db12b-4
0.313
MAR-TRE-e82e6c98-10
0.312
MAR-TRE-e82e6c98-78
0.312
MAR-TRE-8190bb11-70
0.312
MAR-TRE-4f781e27-79
0.312
MAR-TRE-e82e6c98-56
0.311
MAR-TRE-8190bb11-58
0.311
MAR-TRE-c317dd82-77
0.311
MAR-TRE-e82e6c98-44
0.311
MAR-TRE-92684b97-77
0.310
MAR-TRE-e82e6c98-71
0.310
MAR-TRE-be9ff7d2-64
0.308
MAR-TRE-be9ff7d2-72
0.307
MAR-TRE-799db12b-84
0.307
MAR-TRE-be9ff7d2-8
0.305
MAR-TRE-c317dd82-90
0.304
MAR-TRE-4f781e27-56
0.304
MAR-TRE-4f781e27-22
0.303
MAR-TRE-66ac689e-93
0.303
MAR-TRE-799db12b-18
0.303
MAR-TRE-be9ff7d2-49
0.302
MAR-TRE-799db12b-57
0.302
MAR-TRE-be9ff7d2-95
0.302
MAR-TRE-92684b97-4
0.302
MAR-TRE-e82e6c98-99
0.301
MAR-TRE-799db12b-7
0.301
MAR-TRE-66ac689e-98
0.300
MAR-TRE-8190bb11-56
0.300
MAR-TRE-9d18ae8c-24
0.299
MAR-TRE-c317dd82-8
0.299
MAR-TRE-e82e6c98-76
0.299
MAR-TRE-c317dd82-34
0.297
MAR-TRE-799db12b-19
0.296
MAR-TRE-a9136c7b-5
0.296
MAR-TRE-c317dd82-73
0.295
MAR-TRE-a9136c7b-69
0.295
MAR-TRE-a9136c7b-78
0.295
MAR-TRE-c317dd82-49
0.294
MAR-TRE-66ac689e-97
0.293
MAR-TRE-4f781e27-37
0.293
MAR-TRE-799db12b-47
0.292
MAR-TRE-92684b97-92
0.292
MAR-TRE-c317dd82-69
0.292
MAR-TRE-92684b97-29
0.290
MAR-TRE-799db12b-31
0.290
MAR-TRE-e82e6c98-1
0.289
MAR-TRE-c317dd82-9
0.289
MAR-TRE-92684b97-7
0.289
MAR-TRE-e82e6c98-33
0.289
MAR-TRE-92684b97-1
0.289
MAR-TRE-66ac689e-57
0.287
MAR-TRE-66ac689e-23
0.287
MAR-TRE-9d18ae8c-60
0.287
MAR-TRE-8190bb11-38
0.287
MAR-TRE-be9ff7d2-81
0.287
MAR-TRE-92684b97-45
0.287
MAR-TRE-92684b97-73
0.287
MAR-TRE-9d18ae8c-38
0.287