Molecular Properties | |
SMILES: | O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1 |
MW: | 328.16 |
Fraction sp3: | 0.56 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 105.68 |
cLogP: | 0.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-c317dd82-37
0.671
MAR-TRE-c317dd82-25
0.653
MAR-TRE-c317dd82-12
0.636
MAR-TRE-c317dd82-86
0.587
MAR-TRE-be9ff7d2-91
0.500
MAR-TRE-c317dd82-47
0.477
MAR-TRE-4f781e27-53
0.438
MAR-TRE-be9ff7d2-99
0.420
MAR-TRE-be9ff7d2-54
0.402
MAR-TRE-92684b97-52
0.400
MAR-TRE-8190bb11-39
0.378
MAR-TRE-c317dd82-49
0.371
MAR-TRE-a9136c7b-97
0.371
MAR-TRE-c317dd82-40
0.368
MAR-TRE-a9136c7b-85
0.362
MAR-TRE-c317dd82-32
0.361
MAR-TRE-c317dd82-31
0.354
MAR-TRE-c317dd82-50
0.351
MAR-TRE-92684b97-14
0.348
MAR-TRE-be9ff7d2-51
0.348
MAR-TRE-9d18ae8c-13
0.348
MAR-TRE-4f781e27-22
0.345
MAR-TRE-c317dd82-4
0.344
MAR-TRE-be9ff7d2-81
0.341
MAR-TRE-e82e6c98-83
0.337
MAR-TRE-be9ff7d2-60
0.337
MAR-TRE-e82e6c98-48
0.333
MAR-TRE-9d18ae8c-66
0.333
MAR-TRE-a9136c7b-17
0.330
MAR-TRE-be9ff7d2-79
0.330
MAR-TRE-c317dd82-62
0.330
MAR-TRE-be9ff7d2-2
0.326
MAR-TRE-be9ff7d2-66
0.326
MAR-TRE-be9ff7d2-70
0.326
MAR-TRE-799db12b-64
0.323
MAR-TRE-e82e6c98-10
0.323
MAR-TRE-e82e6c98-36
0.323
MAR-TRE-e82e6c98-40
0.323
MAR-TRE-e82e6c98-56
0.322
MAR-TRE-4f781e27-76
0.322
MAR-TRE-8190bb11-2
0.320
MAR-TRE-8190bb11-80
0.319
MAR-TRE-799db12b-54
0.319
MAR-TRE-be9ff7d2-69
0.318
MAR-TRE-e82e6c98-61
0.315
MAR-TRE-799db12b-57
0.312
MAR-TRE-799db12b-7
0.312
MAR-TRE-e82e6c98-66
0.311
MAR-TRE-4f781e27-84
0.310
MAR-TRE-c317dd82-8
0.310
MAR-TRE-be9ff7d2-41
0.310
MAR-TRE-e82e6c98-55
0.310
MAR-TRE-e82e6c98-4
0.310
MAR-TRE-9d18ae8c-76
0.306
MAR-TRE-e82e6c98-6
0.305
MAR-TRE-9d18ae8c-36
0.305
MAR-TRE-c317dd82-6
0.304
MAR-TRE-8190bb11-20
0.304
MAR-TRE-be9ff7d2-76
0.303
MAR-TRE-8190bb11-9
0.303
MAR-TRE-e82e6c98-3
0.303
MAR-TRE-c317dd82-68
0.301
MAR-TRE-be9ff7d2-14
0.301
MAR-TRE-799db12b-89
0.301
MAR-TRE-c317dd82-67
0.300
MAR-TRE-be9ff7d2-19
0.300
MAR-TRE-c317dd82-53
0.299
MAR-TRE-c317dd82-81
0.298
MAR-TRE-be9ff7d2-29
0.298
MAR-TRE-66ac689e-67
0.298
MAR-TRE-e82e6c98-2
0.298
MAR-TRE-799db12b-4
0.297
MAR-TRE-e82e6c98-85
0.296
MAR-TRE-799db12b-59
0.295
MAR-TRE-8190bb11-24
0.294
MAR-TRE-92684b97-19
0.293
MAR-TRE-e82e6c98-79
0.293
MAR-TRE-8190bb11-33
0.293
MAR-TRE-c317dd82-77
0.293
MAR-TRE-e82e6c98-34
0.293
MAR-TRE-4f781e27-33
0.292
MAR-TRE-c317dd82-33
0.292
MAR-TRE-c317dd82-18
0.289
MAR-TRE-e82e6c98-81
0.289
MAR-TRE-92684b97-95
0.289
MAR-TRE-8190bb11-83
0.289
MAR-TRE-e82e6c98-47
0.287
MAR-TRE-4f781e27-41
0.287
MAR-TRE-4f781e27-85
0.287
MAR-TRE-4f781e27-7
0.287
MAR-TRE-e82e6c98-8
0.287
MAR-TRE-66ac689e-5
0.287
MAR-TRE-be9ff7d2-35
0.287
MAR-TRE-be9ff7d2-5
0.287
MAR-TRE-e82e6c98-1
0.286
MAR-TRE-a9136c7b-27
0.286
MAR-TRE-799db12b-13
0.286
MAR-TRE-c317dd82-29
0.286
MAR-TRE-be9ff7d2-95
0.286
MAR-TRE-799db12b-71
0.286