Molecular Properties | |
SMILES: | O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1 |
MW: | 311.14 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 87.22 |
cLogP: | 0.93 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-66ac689e-21
0.682
MAR-TRE-66ac689e-20
0.618
MAR-TRE-799db12b-52
0.577
MAR-TRE-799db12b-72
0.562
MAR-TRE-92684b97-78
0.556
MAR-TRE-9d18ae8c-89
0.552
MAR-TRE-8190bb11-85
0.515
MAR-TRE-8190bb11-24
0.515
MAR-TRE-4f781e27-99
0.507
MAR-TRE-8190bb11-13
0.500
MAR-TRE-8190bb11-50
0.500
MAR-TRE-799db12b-35
0.486
MAR-TRE-a9136c7b-31
0.458
MAR-TRE-66ac689e-40
0.455
MAR-TRE-4f781e27-92
0.447
MAR-TRE-8190bb11-86
0.442
MAR-TRE-66ac689e-54
0.427
MAR-TRE-66ac689e-12
0.427
MAR-TRE-799db12b-9
0.425
MAR-TRE-9d18ae8c-6
0.423
MAR-TRE-9d18ae8c-65
0.422
MAR-TRE-66ac689e-29
0.418
MAR-TRE-66ac689e-73
0.416
MAR-TRE-799db12b-69
0.415
MAR-TRE-8190bb11-8
0.415
MAR-TRE-92684b97-11
0.413
MAR-TRE-be9ff7d2-46
0.412
MAR-TRE-8190bb11-34
0.412
MAR-TRE-92684b97-81
0.410
MAR-TRE-799db12b-14
0.410
MAR-TRE-92684b97-6
0.410
MAR-TRE-9d18ae8c-34
0.410
MAR-TRE-be9ff7d2-17
0.408
MAR-TRE-8190bb11-99
0.407
MAR-TRE-e82e6c98-25
0.407
MAR-TRE-8190bb11-81
0.403
MAR-TRE-c317dd82-81
0.400
MAR-TRE-9d18ae8c-16
0.400
MAR-TRE-e82e6c98-64
0.400
MAR-TRE-799db12b-76
0.400
MAR-TRE-4f781e27-88
0.400
MAR-TRE-be9ff7d2-92
0.400
MAR-TRE-66ac689e-37
0.397
MAR-TRE-e82e6c98-54
0.397
MAR-TRE-be9ff7d2-90
0.397
MAR-TRE-9d18ae8c-46
0.395
MAR-TRE-799db12b-2
0.395
MAR-TRE-799db12b-24
0.395
MAR-TRE-799db12b-84
0.395
MAR-TRE-799db12b-97
0.393
MAR-TRE-9d18ae8c-53
0.392
MAR-TRE-8190bb11-27
0.391
MAR-TRE-8190bb11-80
0.390
MAR-TRE-4f781e27-2
0.390
MAR-TRE-9d18ae8c-36
0.390
MAR-TRE-9d18ae8c-49
0.388
MAR-TRE-92684b97-82
0.388
MAR-TRE-799db12b-16
0.388
MAR-TRE-799db12b-89
0.388
MAR-TRE-799db12b-27
0.388
MAR-TRE-9d18ae8c-58
0.385
MAR-TRE-a9136c7b-4
0.385
MAR-TRE-66ac689e-51
0.385
MAR-TRE-e82e6c98-5
0.383
MAR-TRE-a9136c7b-11
0.382
MAR-TRE-799db12b-51
0.381
MAR-TRE-8190bb11-31
0.381
MAR-TRE-e82e6c98-35
0.380
MAR-TRE-799db12b-33
0.378
MAR-TRE-799db12b-3
0.378
MAR-TRE-9d18ae8c-18
0.378
MAR-TRE-9d18ae8c-54
0.378
MAR-TRE-799db12b-65
0.376
MAR-TRE-a9136c7b-14
0.376
MAR-TRE-be9ff7d2-89
0.375
MAR-TRE-799db12b-44
0.375
MAR-TRE-4f781e27-48
0.373
MAR-TRE-66ac689e-47
0.373
MAR-TRE-9d18ae8c-30
0.373
MAR-TRE-9d18ae8c-52
0.373
MAR-TRE-8190bb11-42
0.373
MAR-TRE-9d18ae8c-10
0.372
MAR-TRE-be9ff7d2-67
0.371
MAR-TRE-e82e6c98-93
0.370
MAR-TRE-8190bb11-88
0.370
MAR-TRE-66ac689e-1
0.369
MAR-TRE-9d18ae8c-7
0.369
MAR-TRE-8190bb11-64
0.368
MAR-TRE-e82e6c98-12
0.367
MAR-TRE-8190bb11-82
0.367
MAR-TRE-66ac689e-34
0.366
MAR-TRE-799db12b-7
0.366
MAR-TRE-4f781e27-65
0.366
MAR-TRE-e82e6c98-68
0.365
MAR-TRE-9d18ae8c-11
0.365
MAR-TRE-9d18ae8c-43
0.365
MAR-TRE-be9ff7d2-1
0.364
MAR-TRE-4f781e27-100
0.362
MAR-TRE-9d18ae8c-83
0.361
MAR-TRE-799db12b-64
0.360