Molecular Properties | |
SMILES: | O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1 |
MW: | 325.13 |
Fraction sp3: | 0.33 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 107.07 |
cLogP: | -0.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
MAR-TRE-e82e6c98-64
0.476
MAR-TRE-e82e6c98-48
0.386
MAR-TRE-e82e6c98-35
0.372
MAR-TRE-e82e6c98-26
0.366
MAR-TRE-be9ff7d2-41
0.361
MAR-TRE-8190bb11-96
0.361
MAR-TRE-be9ff7d2-92
0.360
MAR-TRE-4f781e27-81
0.360
MAR-TRE-8190bb11-33
0.356
MAR-TRE-e82e6c98-47
0.354
MAR-TRE-e82e6c98-22
0.353
MAR-TRE-e82e6c98-60
0.352
MAR-TRE-c317dd82-92
0.349
MAR-TRE-be9ff7d2-19
0.349
MAR-TRE-e82e6c98-8
0.348
MAR-TRE-4f781e27-7
0.348
MAR-TRE-4f781e27-23
0.348
MAR-TRE-be9ff7d2-39
0.348
MAR-TRE-be9ff7d2-40
0.345
MAR-TRE-be9ff7d2-32
0.341
MAR-TRE-92684b97-67
0.341
MAR-TRE-92684b97-52
0.337
MAR-TRE-e82e6c98-75
0.337
MAR-TRE-be9ff7d2-89
0.337
MAR-TRE-8190bb11-39
0.337
MAR-TRE-8190bb11-64
0.333
MAR-TRE-66ac689e-91
0.333
MAR-TRE-e82e6c98-51
0.330
MAR-TRE-4f781e27-65
0.330
MAR-TRE-be9ff7d2-70
0.330
MAR-TRE-4f781e27-16
0.330
MAR-TRE-be9ff7d2-73
0.326
MAR-TRE-e82e6c98-36
0.326
MAR-TRE-4f781e27-76
0.326
MAR-TRE-66ac689e-47
0.323
MAR-TRE-8190bb11-95
0.322
MAR-TRE-be9ff7d2-14
0.319
MAR-TRE-8190bb11-73
0.319
MAR-TRE-799db12b-89
0.319
MAR-TRE-8190bb11-30
0.319
MAR-TRE-c317dd82-4
0.319
MAR-TRE-a9136c7b-83
0.316
MAR-TRE-4f781e27-82
0.316
MAR-TRE-be9ff7d2-54
0.315
MAR-TRE-92684b97-37
0.315
MAR-TRE-66ac689e-26
0.315
MAR-TRE-e82e6c98-12
0.315
MAR-TRE-e82e6c98-92
0.312
MAR-TRE-be9ff7d2-46
0.312
MAR-TRE-be9ff7d2-60
0.312
MAR-TRE-e82e6c98-10
0.312
MAR-TRE-4f781e27-58
0.311
MAR-TRE-c317dd82-40
0.311
MAR-TRE-66ac689e-59
0.310
MAR-TRE-8190bb11-2
0.310
MAR-TRE-c317dd82-74
0.309
MAR-TRE-be9ff7d2-37
0.309
MAR-TRE-c317dd82-6
0.308
MAR-TRE-66ac689e-35
0.308
MAR-TRE-c317dd82-70
0.308
MAR-TRE-4f781e27-85
0.306
MAR-TRE-be9ff7d2-99
0.305
MAR-TRE-4f781e27-22
0.303
MAR-TRE-a9136c7b-23
0.303
MAR-TRE-c317dd82-5
0.302
MAR-TRE-a9136c7b-6
0.302
MAR-TRE-c317dd82-81
0.301
MAR-TRE-be9ff7d2-81
0.301
MAR-TRE-e82e6c98-5
0.301
MAR-TRE-799db12b-52
0.301
MAR-TRE-8190bb11-46
0.301
MAR-TRE-e82e6c98-2
0.301
MAR-TRE-799db12b-7
0.301
MAR-TRE-e82e6c98-29
0.300
MAR-TRE-799db12b-64
0.299
MAR-TRE-c317dd82-83
0.299
MAR-TRE-e82e6c98-37
0.299
MAR-TRE-e82e6c98-76
0.299
MAR-TRE-4f781e27-75
0.298
MAR-TRE-e82e6c98-40
0.298
MAR-TRE-c317dd82-86
0.297
MAR-TRE-be9ff7d2-67
0.296
MAR-TRE-a9136c7b-7
0.296
MAR-TRE-c317dd82-26
0.295
MAR-TRE-e82e6c98-97
0.295
MAR-TRE-e82e6c98-6
0.295
MAR-TRE-c317dd82-51
0.293
MAR-TRE-c317dd82-55
0.292
MAR-TRE-e82e6c98-65
0.292
MAR-TRE-e82e6c98-82
0.292
MAR-TRE-be9ff7d2-77
0.292
MAR-TRE-be9ff7d2-96
0.291
MAR-TRE-be9ff7d2-90
0.291
MAR-TRE-be9ff7d2-88
0.291
MAR-TRE-e82e6c98-61
0.290
MAR-TRE-4f781e27-77
0.290
MAR-TRE-92684b97-62
0.290
MAR-TRE-c317dd82-67
0.290
MAR-TRE-92684b97-39
0.289
MAR-TRE-be9ff7d2-95
0.289