Molecular Properties | |
SMILES: | O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1 |
MW: | 312.1 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 133.75 |
cLogP: | 0.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-be9ff7d2-9
0.605
MAR-TRE-66ac689e-48
0.500
MAR-TRE-be9ff7d2-10
0.488
MAR-TRE-4f781e27-94
0.482
MAR-TRE-be9ff7d2-61
0.481
MAR-TRE-e82e6c98-100
0.480
MAR-TRE-92684b97-97
0.470
MAR-TRE-be9ff7d2-84
0.449
MAR-TRE-66ac689e-81
0.449
MAR-TRE-e82e6c98-20
0.447
MAR-TRE-92684b97-5
0.439
MAR-TRE-4f781e27-24
0.429
MAR-TRE-4f781e27-56
0.415
MAR-TRE-92684b97-8
0.414
MAR-TRE-66ac689e-87
0.405
MAR-TRE-4f781e27-39
0.403
MAR-TRE-8190bb11-17
0.400
MAR-TRE-92684b97-41
0.397
MAR-TRE-92684b97-98
0.395
MAR-TRE-66ac689e-19
0.386
MAR-TRE-8190bb11-48
0.385
MAR-TRE-4f781e27-93
0.384
MAR-TRE-a9136c7b-22
0.380
MAR-TRE-4f781e27-26
0.374
MAR-TRE-799db12b-12
0.374
MAR-TRE-4f781e27-69
0.371
MAR-TRE-8190bb11-23
0.371
MAR-TRE-c317dd82-38
0.370
MAR-TRE-4f781e27-6
0.367
MAR-TRE-4f781e27-5
0.366
MAR-TRE-c317dd82-95
0.360
MAR-TRE-be9ff7d2-93
0.357
MAR-TRE-e82e6c98-79
0.357
MAR-TRE-8190bb11-6
0.349
MAR-TRE-c317dd82-41
0.342
MAR-TRE-e82e6c98-46
0.341
SID-ELM-1f105489-2
0.337
MAR-TRE-8190bb11-93
0.337
MAR-TRE-be9ff7d2-47
0.333
MAR-TRE-4f781e27-68
0.333
MAR-TRE-4f781e27-27
0.330
MAR-TRE-92684b97-51
0.329
MAR-TRE-e82e6c98-70
0.329
MAR-TRE-8190bb11-35
0.326
MAR-TRE-8190bb11-70
0.326
MAR-TRE-9d18ae8c-37
0.326
MAR-TRE-e82e6c98-71
0.325
MAR-TRE-66ac689e-41
0.325
MAR-TRE-4f781e27-29
0.325
MAR-TRE-92684b97-63
0.325
MAR-TRE-e82e6c98-30
0.325
MAR-TRE-9d18ae8c-51
0.322
MAR-TRE-4f781e27-20
0.322
MAR-TRE-be9ff7d2-16
0.321
MAR-TRE-9d18ae8c-67
0.321
MAR-TRE-a9136c7b-36
0.321
MAR-TRE-8190bb11-71
0.321
MAR-TRE-92684b97-50
0.321
MAR-TRE-92684b97-27
0.321
MAR-TRE-85681e92-60
0.319
MAR-TRE-85681e92-64
0.319
MAR-TRE-a9136c7b-77
0.318
MAR-TRE-a9136c7b-93
0.318
MAR-TRE-4f781e27-4
0.318
MAR-TRE-66ac689e-42
0.318
MAR-TRE-8190bb11-59
0.317
MAR-TRE-e82e6c98-72
0.317
MAR-TRE-66ac689e-68
0.314
MAR-TRE-799db12b-79
0.314
MAR-TRE-a9136c7b-66
0.313
MAR-TRE-9d18ae8c-87
0.313
MAR-TRE-8190bb11-11
0.313
MAR-TRE-8190bb11-91
0.312
MAR-TRE-799db12b-95
0.312
MAR-TRE-a9136c7b-82
0.311
MAR-TRE-4f781e27-44
0.310
MAR-TRE-9d18ae8c-8
0.310
MAR-TRE-be9ff7d2-86
0.310
MAR-TRE-e82e6c98-34
0.310
MAR-TRE-66ac689e-84
0.310
MAR-TRE-e86a56b5-35
0.310
MAR-TRE-799db12b-96
0.310
MAR-TRE-92684b97-75
0.310
MAR-TRE-8190bb11-97
0.310
MAR-TRE-799db12b-61
0.310
MAR-TRE-66ac689e-58
0.309
MAR-TRE-e82e6c98-43
0.309
MAR-TRE-66ac689e-62
0.309
MAR-TRE-9d18ae8c-59
0.309
MAR-TRE-4f781e27-70
0.309
MAR-TRE-c317dd82-21
0.308
MAR-TRE-92684b97-46
0.308
MAR-TRE-85681e92-45
0.308
MAR-TRE-799db12b-15
0.307
MAR-TRE-8190bb11-25
0.307
MAR-TRE-a9136c7b-49
0.307
MAR-TRE-92684b97-72
0.306
MAR-TRE-92684b97-56
0.305
MAR-TRE-92684b97-92
0.304
MAR-TRE-85681e92-38
0.304