Molecular Properties | |
SMILES: | O=C(NCC1CCC(c2nc(C3CC3)n[nH]2)O1)c1cncnc1 |
MW: | 314.15 |
Fraction sp3: | 0.53 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 105.68 |
cLogP: | 1.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-be9ff7d2-51
0.699
MAR-TRE-c317dd82-50
0.671
MAR-TRE-e82e6c98-61
0.635
MAR-TRE-e82e6c98-2
0.544
MAR-TRE-e82e6c98-48
0.381
MAR-TRE-e82e6c98-67
0.375
MAR-TRE-c317dd82-40
0.368
MAR-TRE-c317dd82-33
0.363
MAR-TRE-a9136c7b-7
0.362
MAR-TRE-c317dd82-4
0.360
MAR-TRE-66ac689e-67
0.356
MAR-TRE-e82e6c98-40
0.352
MAR-TRE-e82e6c98-36
0.352
MAR-TRE-be9ff7d2-99
0.344
MAR-TRE-c317dd82-49
0.343
MAR-TRE-e82e6c98-10
0.337
MAR-TRE-c317dd82-32
0.333
MAR-TRE-799db12b-18
0.327
MAR-TRE-e82e6c98-37
0.323
MAR-TRE-e82e6c98-62
0.323
MAR-TRE-4f781e27-76
0.322
MAR-TRE-799db12b-21
0.321
MAR-TRE-92684b97-52
0.318
MAR-TRE-c317dd82-51
0.316
MAR-TRE-e82e6c98-3
0.316
MAR-TRE-8190bb11-9
0.316
MAR-TRE-be9ff7d2-96
0.314
MAR-TRE-be9ff7d2-74
0.313
MAR-TRE-c317dd82-60
0.312
MAR-TRE-be9ff7d2-81
0.312
MAR-TRE-be9ff7d2-41
0.310
MAR-TRE-be9ff7d2-80
0.310
MAR-TRE-e82e6c98-4
0.310
MAR-TRE-be9ff7d2-67
0.309
MAR-TRE-be9ff7d2-24
0.307
MAR-TRE-be9ff7d2-100
0.307
MAR-TRE-8190bb11-39
0.305
MAR-TRE-e82e6c98-6
0.305
MAR-TRE-be9ff7d2-59
0.305
MAR-TRE-c317dd82-6
0.304
MAR-TRE-be9ff7d2-33
0.304
MAR-TRE-4f781e27-64
0.303
MAR-TRE-4f781e27-41
0.302
MAR-TRE-be9ff7d2-77
0.302
MAR-TRE-be9ff7d2-14
0.301
MAR-TRE-92684b97-100
0.301
MAR-TRE-be9ff7d2-19
0.300
MAR-TRE-a9136c7b-83
0.300
MAR-TRE-799db12b-71
0.299
MAR-TRE-799db12b-13
0.299
MAR-TRE-c317dd82-29
0.298
MAR-TRE-a9136c7b-97
0.298
MAR-TRE-799db12b-7
0.298
MAR-TRE-c317dd82-37
0.298
MAR-TRE-8190bb11-46
0.298
MAR-TRE-be9ff7d2-34
0.297
MAR-TRE-799db12b-59
0.295
MAR-TRE-4f781e27-75
0.295
MAR-TRE-92684b97-36
0.295
MAR-TRE-8190bb11-2
0.294
MAR-TRE-e82e6c98-56
0.293
MAR-TRE-e82e6c98-49
0.293
MAR-TRE-c317dd82-25
0.292
MAR-TRE-8190bb11-80
0.292
MAR-TRE-e82e6c98-68
0.291
MAR-TRE-e82e6c98-82
0.289
MAR-TRE-4f781e27-77
0.287
MAR-TRE-c317dd82-5
0.286
MAR-TRE-c317dd82-9
0.286
MAR-TRE-c317dd82-12
0.286
MAR-TRE-c317dd82-20
0.286
MAR-TRE-be9ff7d2-91
0.286
MAR-TRE-be9ff7d2-95
0.286
MAR-TRE-799db12b-57
0.286
MAR-TRE-4f781e27-22
0.286
MAR-TRE-92684b97-83
0.286
MAR-TRE-9d18ae8c-48
0.286
MAR-TRE-c317dd82-83
0.283
MAR-TRE-be9ff7d2-60
0.281
MAR-TRE-e82e6c98-23
0.281
MAR-TRE-4f781e27-99
0.281
MAR-TRE-4f781e27-53
0.280
MAR-TRE-9d18ae8c-66
0.280
MAR-TRE-4f781e27-100
0.280
MAR-TRE-c317dd82-86
0.280
MAR-TRE-e82e6c98-35
0.280
MAR-TRE-8190bb11-85
0.279
MAR-TRE-92684b97-46
0.278
MAR-TRE-9d18ae8c-84
0.277
MAR-TRE-4f781e27-92
0.277
MAR-TRE-4f781e27-11
0.276
MAR-TRE-a9136c7b-17
0.276
MAR-TRE-8190bb11-83
0.276
MAR-TRE-e82e6c98-22
0.275
MAR-TRE-e82e6c98-75
0.275
MAR-TRE-c317dd82-47
0.275
MAR-TRE-c317dd82-67
0.275
MAR-TRE-799db12b-89
0.274
MAR-TRE-e82e6c98-8
0.274
MAR-TRE-c317dd82-90
0.274