Molecular Properties | |
SMILES: | COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1 |
MW: | 337.15 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 81.93 |
cLogP: | 2.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-799db12b-32
0.538
MAR-TRE-66ac689e-45
0.494
MAR-TRE-799db12b-82
0.471
MAR-TRE-8190bb11-81
0.446
MAR-TRE-799db12b-73
0.440
MAR-TRE-66ac689e-72
0.434
MAR-TRE-799db12b-36
0.433
MAR-TRE-4f781e27-59
0.425
MAR-TRE-799db12b-100
0.424
MAR-TRE-66ac689e-22
0.424
MAR-TRE-66ac689e-27
0.424
MAR-TRE-a9136c7b-49
0.419
MAR-TRE-799db12b-45
0.413
MAR-TRE-8190bb11-5
0.412
MAR-TRE-be9ff7d2-64
0.402
MAR-TRE-a9136c7b-19
0.402
MAR-TRE-799db12b-78
0.400
MAR-TRE-799db12b-49
0.398
MAR-TRE-9d18ae8c-9
0.396
MAR-TRE-799db12b-79
0.395
MAR-TRE-66ac689e-18
0.393
MAR-TRE-66ac689e-3
0.393
MAR-TRE-799db12b-47
0.388
MAR-TRE-a9136c7b-70
0.386
MAR-TRE-66ac689e-57
0.386
MAR-TRE-9d18ae8c-62
0.384
MAR-TRE-799db12b-46
0.384
MAR-TRE-799db12b-19
0.383
MAR-TRE-799db12b-99
0.380
MAR-TRE-a9136c7b-59
0.378
MAR-TRE-be9ff7d2-3
0.376
MAR-TRE-799db12b-50
0.375
MAR-TRE-799db12b-28
0.374
MAR-TRE-799db12b-80
0.371
MAR-TRE-a9136c7b-35
0.370
MAR-TRE-a9136c7b-69
0.370
MAR-TRE-4f781e27-20
0.370
MAR-TRE-799db12b-94
0.368
MAR-TRE-9d18ae8c-40
0.368
MAR-TRE-a9136c7b-98
0.364
MAR-TRE-9d18ae8c-59
0.361
MAR-TRE-92684b97-77
0.360
MAR-TRE-be9ff7d2-86
0.360
MAR-TRE-9d18ae8c-99
0.360
MAR-TRE-66ac689e-87
0.359
MAR-TRE-8190bb11-67
0.359
MAR-TRE-92684b97-71
0.356
MAR-TRE-66ac689e-95
0.356
MAR-TRE-8190bb11-98
0.356
MAR-TRE-66ac689e-97
0.356
MAR-TRE-a9136c7b-32
0.354
MAR-TRE-a9136c7b-10
0.354
MAR-TRE-66ac689e-93
0.352
MAR-TRE-4f781e27-14
0.352
MAR-TRE-66ac689e-80
0.352
MAR-TRE-66ac689e-79
0.352
MAR-TRE-9d18ae8c-80
0.352
MAR-TRE-a9136c7b-77
0.352
MAR-TRE-4f781e27-68
0.352
MAR-TRE-799db12b-31
0.352
MAR-TRE-9d18ae8c-85
0.349
MAR-TRE-9d18ae8c-87
0.349
MAR-TRE-9d18ae8c-21
0.349
MAR-TRE-8190bb11-49
0.348
AAR-UNI-c25c2f1e-17
0.347
MAR-TRE-92684b97-32
0.347
MAR-TRE-66ac689e-84
0.344
MAR-TRE-66ac689e-85
0.344
MAR-TRE-e82e6c98-46
0.344
MAR-TRE-92684b97-84
0.344
MAR-TRE-4f781e27-9
0.344
MAR-TRE-92684b97-56
0.341
MAR-TRE-66ac689e-66
0.341
MAR-TRE-be9ff7d2-47
0.337
MAR-TRE-e82e6c98-14
0.337
MAR-TRE-a9136c7b-67
0.337
MAR-TRE-66ac689e-56
0.337
MAR-TRE-8190bb11-6
0.337
MAR-TRE-8190bb11-89
0.337
MAR-TRE-4f781e27-56
0.337
MAR-TRE-92684b97-2
0.337
MAR-TRE-92684b97-92
0.337
MAR-TRE-4f781e27-45
0.333
MAR-TRE-799db12b-85
0.333
MAR-TRE-8190bb11-10
0.333
MAR-TRE-8190bb11-82
0.333
MAR-TRE-e82e6c98-70
0.333
MAR-TRE-4f781e27-71
0.333
MAR-TRE-92684b97-1
0.333
MAR-TRE-9d18ae8c-60
0.333
MAR-TRE-799db12b-87
0.333
MAR-TRE-9d18ae8c-19
0.330
MAR-TRE-9d18ae8c-24
0.330
MAR-TRE-a9136c7b-82
0.330
MAR-TRE-66ac689e-77
0.330
MAR-TRE-8190bb11-70
0.330
MAR-TRE-9d18ae8c-37
0.330
MAR-TRE-66ac689e-71
0.330
MAR-TRE-8190bb11-72
0.330
MAR-TRE-4f781e27-29
0.330