Molecular Properties | |
SMILES: | O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1 |
MW: | 281.1 |
Fraction sp3: | 0.08 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 109.34 |
cLogP: | 0.83 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-799db12b-40
0.519
MAR-TRE-4f781e27-47
0.506
MAR-TRE-66ac689e-31
0.500
MAR-TRE-8190bb11-4
0.494
MAR-TRE-9d18ae8c-18
0.474
MAR-TRE-799db12b-2
0.474
MAR-TRE-4f781e27-2
0.468
MAR-TRE-9d18ae8c-7
0.463
MAR-TRE-9d18ae8c-11
0.457
MAR-TRE-9d18ae8c-10
0.446
MAR-TRE-799db12b-39
0.442
MAR-TRE-9d18ae8c-2
0.442
MAR-TRE-799db12b-3
0.438
MAR-TRE-9d18ae8c-53
0.436
MAR-TRE-92684b97-6
0.434
MAR-TRE-799db12b-43
0.432
MAR-TRE-799db12b-27
0.430
MAR-TRE-66ac689e-37
0.423
MAR-TRE-799db12b-33
0.420
MAR-TRE-9d18ae8c-52
0.415
MAR-TRE-799db12b-16
0.412
MAR-TRE-66ac689e-76
0.407
MAR-TRE-9d18ae8c-43
0.405
MAR-TRE-799db12b-51
0.405
MAR-TRE-799db12b-24
0.402
MAR-TRE-9d18ae8c-54
0.402
MAR-TRE-799db12b-97
0.400
MAR-TRE-66ac689e-8
0.400
MAR-TRE-9d18ae8c-30
0.398
MAR-TRE-799db12b-86
0.398
MAR-TRE-a9136c7b-57
0.398
MAR-TRE-a9136c7b-42
0.390
MAR-TRE-799db12b-37
0.388
MAR-TRE-66ac689e-25
0.386
MAR-TRE-799db12b-14
0.384
MAR-TRE-9d18ae8c-34
0.384
MAR-TRE-799db12b-34
0.381
MAR-TRE-799db12b-25
0.376
MAR-TRE-9d18ae8c-16
0.375
MAR-TRE-799db12b-76
0.375
MAR-TRE-a9136c7b-11
0.374
MAR-TRE-66ac689e-73
0.370
MAR-TRE-92684b97-66
0.368
MAR-TRE-66ac689e-10
0.368
MAR-TRE-4f781e27-43
0.367
MAR-TRE-799db12b-4
0.367
MAR-TRE-c317dd82-56
0.364
MAR-TRE-4f781e27-1
0.364
MAR-TRE-9d18ae8c-9
0.360
MAR-TRE-9d18ae8c-15
0.359
MAR-TRE-9d18ae8c-77
0.356
MAR-TRE-92684b97-89
0.349
MAR-TRE-a9136c7b-34
0.349
MAR-TRE-9d18ae8c-36
0.349
MAR-TRE-9d18ae8c-49
0.348
MAR-TRE-4f781e27-12
0.346
MAR-TRE-e82e6c98-80
0.346
MAR-TRE-66ac689e-72
0.346
MAR-TRE-4f781e27-49
0.342
MAR-TRE-66ac689e-88
0.342
MAR-TRE-66ac689e-7
0.341
MAR-TRE-8190bb11-31
0.341
MAR-TRE-9d18ae8c-14
0.337
MAR-TRE-e82e6c98-38
0.337
MAR-TRE-9d18ae8c-35
0.333
MAR-TRE-c317dd82-16
0.333
MAR-TRE-66ac689e-65
0.333
MAR-TRE-8190bb11-80
0.333
MAR-TRE-92684b97-81
0.333
WIL-UNI-5578df48-26
0.329
MAR-TRE-8190bb11-69
0.329
MAR-TRE-4f781e27-31
0.329
RAL-MED-2de63afb-12
0.329
MAR-TRE-66ac689e-51
0.325
MAR-TRE-9d18ae8c-58
0.325
MAR-TRE-c317dd82-23
0.323
MAR-TRE-9d18ae8c-82
0.322
MAR-TRE-8190bb11-70
0.322
MAR-TRE-4f781e27-34
0.322
MAR-TRE-9d18ae8c-46
0.322
MAR-TRE-9d18ae8c-47
0.321
MAR-TRE-9d18ae8c-29
0.321
MAR-TRE-e82e6c98-27
0.321
MAR-TRE-be9ff7d2-36
0.321
MAR-TRE-c317dd82-59
0.318
RAL-MED-2de63afb-8
0.318
MAR-TRE-799db12b-93
0.318
MAR-TRE-4f781e27-55
0.318
WIL-UNI-5578df48-28
0.318
MAR-TRE-92684b97-47
0.318
MAR-TRE-92684b97-78
0.316
MAR-TRE-9d18ae8c-6
0.314
BAR-COM-4e090d3a-11
0.314
MAR-TRE-4f781e27-56
0.314
MAR-TRE-92684b97-91
0.314
RAL-MED-2de63afb-7
0.314
MAR-TRE-8190bb11-7
0.314
MAR-TRE-66ac689e-30
0.313
AAR-UNI-c25c2f1e-2
0.313
AAR-UNI-c25c2f1e-82
0.313