Molecular Properties | |
SMILES: | O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1 |
MW: | 310.11 |
Fraction sp3: | 0.12 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 107.97 |
cLogP: | 1.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-be9ff7d2-39
0.525
MAR-TRE-92684b97-67
0.500
MAR-TRE-e82e6c98-51
0.482
MAR-TRE-be9ff7d2-73
0.476
MAR-TRE-4f781e27-81
0.469
MAR-TRE-4f781e27-82
0.464
MAR-TRE-e82e6c98-75
0.395
MAR-TRE-92684b97-97
0.393
MAR-TRE-8190bb11-96
0.388
MAR-TRE-c317dd82-56
0.374
MAR-TRE-4f781e27-96
0.365
DUN-NEW-f8ce3686-21
0.360
MAR-TRE-8190bb11-42
0.358
ROM-UNK-ef52a3c9-4
0.352
MAK-UNK-be5ffcbc-9
0.349
MAR-TRE-be9ff7d2-32
0.349
MAR-TRE-e82e6c98-85
0.348
MAR-TRE-92684b97-78
0.346
MAR-TRE-4f781e27-85
0.346
ELE-IMP-dfb36048-2
0.345
MAR-TRE-8190bb11-95
0.345
CAL-AMP-9edebd8f-1
0.345
DUN-NEW-f8ce3686-10
0.345
MAR-TRE-4f781e27-83
0.344
MAR-TRE-e82e6c98-26
0.341
MAR-TRE-8190bb11-30
0.341
MAR-TRE-9d18ae8c-6
0.341
MAR-TRE-66ac689e-91
0.341
MAR-TRE-4f781e27-49
0.338
MAR-TRE-9d18ae8c-89
0.337
MAR-TRE-4f781e27-16
0.337
MAR-TRE-be9ff7d2-40
0.337
MAR-TRE-e82e6c98-29
0.337
MAR-TRE-92684b97-37
0.337
PAT-UNK-b2d83456-4
0.337
MAR-TRE-9d18ae8c-5
0.337
TAM-UNI-c140e31a-16
0.337
JAN-GHE-6413aaf8-1
0.330
MAR-TRE-9d18ae8c-91
0.330
DUN-NEW-f8ce3686-11
0.330
MAR-TRE-4f781e27-94
0.330
MAR-TRE-be9ff7d2-37
0.330
MAR-TRE-66ac689e-47
0.330
MAR-TRE-e82e6c98-47
0.329
MAR-TRE-be9ff7d2-90
0.329
MAR-TRE-8190bb11-64
0.326
MAR-TRE-4f781e27-30
0.326
MAR-TRE-92684b97-91
0.326
MAR-TRE-92684b97-53
0.326
MAR-TRE-c317dd82-92
0.326
MAR-TRE-66ac689e-29
0.322
MAR-TRE-8190bb11-82
0.322
MAR-TRE-92684b97-54
0.322
JAN-GHE-6413aaf8-3
0.321
MAR-TRE-799db12b-14
0.319
MAR-TRE-9d18ae8c-46
0.319
MAR-TRE-799db12b-59
0.319
MAR-TRE-92684b97-64
0.319
MAR-TRE-8190bb11-33
0.318
MAR-TRE-66ac689e-59
0.318
DUN-NEW-f8ce3686-24
0.316
JAN-GHE-6413aaf8-5
0.316
MAR-TRE-c317dd82-26
0.315
MAR-TRE-4f781e27-48
0.315
MAR-TRE-9d18ae8c-52
0.315
PAU-WEI-b9b69149-7
0.315
MAR-TRE-92684b97-47
0.315
MAR-TRE-92684b97-14
0.315
MAR-TRE-66ac689e-35
0.315
MAR-TRE-9d18ae8c-53
0.315
MAK-UNK-37f1d6fa-3
0.314
MAR-TRE-4f781e27-43
0.314
MAR-TRE-e82e6c98-22
0.314
MAR-TRE-e82e6c98-54
0.313
MAR-TRE-66ac689e-1
0.312
MAR-TRE-be9ff7d2-14
0.311
MAR-TRE-799db12b-16
0.311
MAR-TRE-66ac689e-21
0.311
MAR-TRE-799db12b-89
0.311
MAR-TRE-8190bb11-6
0.311
MAR-TRE-4f781e27-7
0.311
MAR-TRE-92684b97-82
0.311
MAR-TRE-92684b97-74
0.310
ELE-IMP-dfb36048-5
0.309
MAR-TRE-799db12b-69
0.309
MAR-TRE-e82e6c98-5
0.308
MED-COV-4280ac29-21
0.308
MAR-TRE-9d18ae8c-81
0.308
MAR-TRE-9d18ae8c-74
0.307
MAR-TRE-e82e6c98-12
0.307
MAR-TRE-e82e6c98-50
0.307
MAR-TRE-799db12b-20
0.307
MAR-TRE-8190bb11-81
0.307
MAR-TRE-e82e6c98-23
0.306
MAR-TRE-e82e6c98-76
0.306
MAR-TRE-a9136c7b-40
0.306
MAR-TRE-be9ff7d2-41
0.306
JAN-GHE-6413aaf8-2
0.306
MAR-TRE-92684b97-6
0.305
MAR-TRE-799db12b-64
0.305