Molecular Properties | |
SMILES: | O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1 |
MW: | 333.12 |
Fraction sp3: | 0.06 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 96.87 |
cLogP: | 2.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-799db12b-2
0.671
MAR-TRE-9d18ae8c-18
0.671
MAR-TRE-4f781e27-2
0.662
MAR-TRE-799db12b-3
0.649
MAR-TRE-799db12b-27
0.644
MAR-TRE-9d18ae8c-52
0.640
MAR-TRE-66ac689e-37
0.639
MAR-TRE-9d18ae8c-7
0.632
MAR-TRE-9d18ae8c-53
0.630
MAR-TRE-9d18ae8c-11
0.623
MAR-TRE-799db12b-16
0.622
MAR-TRE-799db12b-97
0.615
MAR-TRE-9d18ae8c-10
0.608
MAR-TRE-9d18ae8c-54
0.605
MAR-TRE-799db12b-24
0.605
MAR-TRE-799db12b-33
0.605
MAR-TRE-799db12b-51
0.603
MAR-TRE-9d18ae8c-43
0.603
MAR-TRE-9d18ae8c-30
0.597
MAR-TRE-9d18ae8c-34
0.595
MAR-TRE-799db12b-76
0.580
MAR-TRE-9d18ae8c-16
0.580
MAR-TRE-799db12b-14
0.575
MAR-TRE-9d18ae8c-46
0.564
MAR-TRE-a9136c7b-11
0.553
MAR-TRE-66ac689e-73
0.553
MAR-TRE-799db12b-4
0.548
MAR-TRE-9d18ae8c-36
0.519
MAR-TRE-9d18ae8c-49
0.512
MAR-TRE-9d18ae8c-6
0.500
MAR-TRE-8190bb11-8
0.488
MAR-TRE-799db12b-44
0.487
MAR-TRE-92684b97-81
0.487
MAR-TRE-8190bb11-31
0.453
MAR-TRE-8190bb11-34
0.452
MAR-TRE-8190bb11-80
0.447
MAR-TRE-92684b97-82
0.446
MAR-TRE-92684b97-55
0.434
AAR-UNI-c25c2f1e-65
0.432
MAR-TRE-be9ff7d2-17
0.432
RAL-MED-2de63afb-12
0.432
MAR-TRE-66ac689e-33
0.430
MAR-TRE-66ac689e-1
0.425
MAR-TRE-66ac689e-31
0.424
MAR-TRE-799db12b-69
0.420
MAR-TRE-799db12b-18
0.418
MAR-TRE-66ac689e-54
0.416
MAR-TRE-66ac689e-12
0.415
MAR-TRE-9d18ae8c-65
0.411
MAR-TRE-66ac689e-26
0.410
MAR-TRE-92684b97-11
0.402
MAR-TRE-8190bb11-4
0.402
MAR-TRE-799db12b-9
0.400
MAR-TRE-4f781e27-92
0.400
MAR-TRE-4f781e27-47
0.398
MAR-TRE-8190bb11-86
0.395
MAR-TRE-799db12b-35
0.395
MAR-TRE-799db12b-40
0.393
MAR-TRE-92684b97-78
0.390
MAR-TRE-4f781e27-43
0.386
MAR-TRE-4f781e27-28
0.381
AAR-UNI-c25c2f1e-2
0.381
AAR-UNI-c25c2f1e-82
0.381
MAR-TRE-8190bb11-85
0.380
MAR-TRE-8190bb11-24
0.380
MAR-TRE-4f781e27-49
0.380
MAR-TRE-66ac689e-21
0.379
MAR-TRE-4f781e27-88
0.375
MAR-TRE-66ac689e-76
0.375
MAR-TRE-799db12b-39
0.372
MAR-TRE-4f781e27-100
0.372
MAR-TRE-8190bb11-13
0.370
MAR-TRE-be9ff7d2-90
0.370
MAR-TRE-e82e6c98-25
0.368
MAR-TRE-a9136c7b-31
0.368
MAR-TRE-66ac689e-20
0.368
MAR-TRE-92684b97-89
0.368
MAR-TRE-799db12b-43
0.367
MAR-TRE-92684b97-53
0.364
MAR-TRE-4f781e27-99
0.361
MAR-TRE-9d18ae8c-89
0.361
AAR-UNI-c25c2f1e-35
0.360
MAR-TRE-9d18ae8c-74
0.360
MAR-TRE-9d18ae8c-81
0.360
MAR-TRE-8190bb11-50
0.357
MAR-TRE-9d18ae8c-2
0.356
MAR-TRE-e82e6c98-54
0.354
MAR-TRE-92684b97-47
0.352
MAR-TRE-8190bb11-40
0.352
MAR-TRE-4f781e27-48
0.352
MAR-TRE-92684b97-91
0.348
MAR-TRE-be9ff7d2-67
0.346
MAR-TRE-8190bb11-81
0.345
AAR-UNI-c25c2f1e-31
0.345
MAR-TRE-799db12b-52
0.344
MAR-TRE-92684b97-96
0.344
MAR-TRE-4f781e27-96
0.341
MAR-TRE-4f781e27-34
0.341
AAR-UNI-c25c2f1e-8
0.340
MAR-TRE-92684b97-88
0.337