Molecular Properties | |
SMILES: | O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1 |
MW: | 301.12 |
Fraction sp3: | 0.36 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 110.0 |
cLogP: | 0.36 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-c317dd82-6
0.430
MAR-TRE-c317dd82-5
0.417
MAR-TRE-be9ff7d2-95
0.400
MAR-TRE-be9ff7d2-32
0.383
MAR-TRE-8190bb11-46
0.369
MAR-TRE-92684b97-78
0.365
MAR-TRE-e82e6c98-48
0.362
MAR-TRE-8190bb11-2
0.359
MAR-TRE-e82e6c98-93
0.357
MAR-TRE-be9ff7d2-77
0.356
MAR-TRE-e82e6c98-82
0.356
MAR-TRE-c317dd82-60
0.352
MAR-TRE-c317dd82-40
0.349
MAR-TRE-4f781e27-76
0.349
MAR-TRE-e82e6c98-10
0.349
MAR-TRE-a9136c7b-6
0.347
MAR-TRE-e82e6c98-54
0.346
MAR-TRE-92684b97-52
0.346
MAR-TRE-e82e6c98-22
0.346
MAR-TRE-e82e6c98-49
0.344
MAR-TRE-be9ff7d2-74
0.342
MAR-TRE-92684b97-7
0.341
MAR-TRE-799db12b-89
0.341
MAR-TRE-66ac689e-78
0.341
MAR-TRE-c317dd82-4
0.341
MAR-TRE-e82e6c98-8
0.341
MAR-TRE-e82e6c98-2
0.337
MAR-TRE-e82e6c98-5
0.337
MAR-TRE-799db12b-52
0.337
MAR-TRE-e82e6c98-4
0.333
MAR-TRE-799db12b-65
0.333
MAR-TRE-e82e6c98-62
0.333
MAR-TRE-e82e6c98-84
0.333
MAR-TRE-e82e6c98-35
0.333
MAR-TRE-92684b97-38
0.329
MAR-TRE-e82e6c98-47
0.329
MAR-TRE-4f781e27-41
0.329
MAR-TRE-e82e6c98-3
0.326
MAR-TRE-be9ff7d2-99
0.326
MAR-TRE-e82e6c98-61
0.326
MAR-TRE-92684b97-83
0.325
MAR-TRE-e82e6c98-26
0.325
MAR-TRE-8190bb11-42
0.325
MAR-TRE-be9ff7d2-38
0.325
MAR-TRE-799db12b-67
0.323
MAR-TRE-a9136c7b-83
0.323
MAR-TRE-799db12b-11
0.322
MAR-TRE-c317dd82-81
0.322
MAR-TRE-be9ff7d2-92
0.322
MAR-TRE-799db12b-7
0.322
MAR-TRE-66ac689e-34
0.322
MAR-TRE-4f781e27-65
0.322
MAR-TRE-be9ff7d2-27
0.322
MAR-TRE-66ac689e-26
0.321
MAR-TRE-8190bb11-82
0.321
MAR-TRE-8190bb11-45
0.321
MAR-TRE-9d18ae8c-89
0.321
MAR-TRE-c317dd82-20
0.320
MAR-TRE-8190bb11-99
0.319
MAR-TRE-c317dd82-50
0.319
MAR-TRE-e82e6c98-85
0.319
MAR-TRE-799db12b-98
0.319
MAR-TRE-a9136c7b-44
0.318
MAR-TRE-e82e6c98-40
0.318
MAR-TRE-92684b97-64
0.318
MAR-TRE-8190bb11-33
0.318
MAR-TRE-e82e6c98-68
0.316
MAR-TRE-9d18ae8c-76
0.316
RAI-NOV-2f6a9876-2
0.316
MAR-TRE-66ac689e-47
0.315
MAR-TRE-be9ff7d2-51
0.315
MAR-TRE-c317dd82-33
0.315
MAR-TRE-66ac689e-20
0.314
MAR-TRE-e82e6c98-65
0.313
MAR-TRE-799db12b-84
0.313
MAR-TRE-be9ff7d2-33
0.312
MAR-TRE-c317dd82-51
0.312
MAR-TRE-4f781e27-23
0.311
MAR-TRE-66ac689e-21
0.310
MAR-TRE-4f781e27-7
0.310
MAR-TRE-c317dd82-54
0.310
MAR-TRE-be9ff7d2-19
0.310
MAR-TRE-4f781e27-22
0.310
MAR-TRE-4f781e27-28
0.310
MAR-TRE-92684b97-34
0.310
MAR-TRE-92684b97-74
0.309
MAR-TRE-be9ff7d2-49
0.309
SAN-PRS-52b81272-1
0.308
MAR-TRE-be9ff7d2-47
0.308
MAR-TRE-e82e6c98-94
0.308
MAR-TRE-799db12b-13
0.308
MAR-TRE-e82e6c98-90
0.307
MAR-TRE-66ac689e-67
0.307
MAR-TRE-66ac689e-29
0.307
MAR-TRE-a9136c7b-72
0.306
MAR-TRE-c317dd82-29
0.306
MAR-TRE-4f781e27-90
0.306
MAR-TRE-8190bb11-81
0.306
MAR-TRE-92684b97-20
0.306
MAR-TRE-a9136c7b-40
0.305