Molecular Properties | |
SMILES: | O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1 |
MW: | 275.1 |
Fraction sp3: | 0.25 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 109.74 |
cLogP: | -0.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Filter82_pyridinium
MAR-TRE-8190bb11-96
0.515
MAR-TRE-be9ff7d2-93
0.500
MAR-TRE-e82e6c98-26
0.500
MAR-TRE-be9ff7d2-32
0.459
MAR-TRE-8190bb11-33
0.459
MAR-TRE-4f781e27-7
0.447
MAR-TRE-c317dd82-70
0.434
MAR-TRE-a9136c7b-23
0.417
MAR-TRE-be9ff7d2-41
0.411
MAR-TRE-8190bb11-30
0.392
MAR-TRE-66ac689e-91
0.390
MAR-TRE-e82e6c98-50
0.390
MAR-TRE-66ac689e-59
0.387
MAR-TRE-be9ff7d2-18
0.385
MAR-TRE-4f781e27-58
0.385
MAR-TRE-e82e6c98-47
0.384
MAR-TRE-4f781e27-85
0.384
MAR-TRE-e82e6c98-22
0.382
MAR-TRE-e82e6c98-29
0.372
MAR-TRE-be9ff7d2-5
0.368
MAR-TRE-e82e6c98-60
0.362
MAR-TRE-c317dd82-51
0.356
MAR-TRE-8190bb11-24
0.356
MAR-TRE-e82e6c98-76
0.355
MAR-TRE-799db12b-35
0.355
MAR-TRE-c317dd82-60
0.353
MAR-TRE-e82e6c98-35
0.350
MAR-TRE-799db12b-68
0.349
MAR-TRE-e82e6c98-85
0.349
MAR-TRE-be9ff7d2-13
0.346
MAR-TRE-c317dd82-55
0.346
MAR-TRE-66ac689e-35
0.346
MAR-TRE-8190bb11-95
0.346
MAR-TRE-be9ff7d2-50
0.346
MAR-TRE-66ac689e-47
0.345
MAR-TRE-c317dd82-22
0.344
MAR-TRE-8190bb11-64
0.341
MAR-TRE-be9ff7d2-67
0.338
MAR-TRE-be9ff7d2-40
0.338
MAR-TRE-e82e6c98-12
0.338
MAR-TRE-4f781e27-16
0.338
MAR-TRE-e82e6c98-64
0.337
MAR-TRE-92684b97-37
0.337
MAR-TRE-8190bb11-8
0.337
MAR-TRE-e82e6c98-62
0.333
MAR-TRE-e82e6c98-4
0.333
MAR-TRE-e82e6c98-10
0.333
MAR-TRE-e82e6c98-92
0.333
MAR-TRE-be9ff7d2-24
0.330
MAR-TRE-66ac689e-53
0.330
MAR-TRE-be9ff7d2-37
0.329
MAR-TRE-66ac689e-20
0.329
MAR-TRE-be9ff7d2-43
0.329
MAR-TRE-92684b97-88
0.329
MAR-TRE-e82e6c98-75
0.329
MAR-TRE-be9ff7d2-90
0.329
MAR-TRE-e82e6c98-77
0.329
MAR-TRE-8190bb11-13
0.329
MAR-TRE-92684b97-78
0.329
MAR-TRE-4f781e27-23
0.326
MAR-TRE-e82e6c98-82
0.326
MAR-TRE-92684b97-53
0.325
MAR-TRE-4f781e27-28
0.325
MAR-TRE-be9ff7d2-19
0.325
MAR-TRE-e82e6c98-16
0.325
MAR-TRE-be9ff7d2-47
0.324
MAR-TRE-8190bb11-46
0.321
MAR-TRE-c317dd82-64
0.321
MAR-TRE-be9ff7d2-92
0.321
MAR-TRE-66ac689e-26
0.321
MAR-TRE-66ac689e-100
0.321
MAR-TRE-a9136c7b-28
0.321
MAR-TRE-8190bb11-81
0.321
MAR-TRE-92684b97-54
0.321
MAR-TRE-e82e6c98-39
0.321
MAR-TRE-4f781e27-99
0.321
MAR-TRE-9d18ae8c-89
0.321
MAR-TRE-8190bb11-85
0.320
MAR-TRE-4f781e27-49
0.320
MAR-TRE-be9ff7d2-73
0.318
MAR-TRE-799db12b-64
0.318
MAR-TRE-8190bb11-34
0.318
MAR-TRE-8190bb11-43
0.318
MAR-TRE-c317dd82-72
0.318
MAR-TRE-92684b97-67
0.318
MAR-TRE-66ac689e-50
0.317
MAR-TRE-e82e6c98-56
0.317
MAR-TRE-4f781e27-96
0.317
MAR-TRE-8190bb11-50
0.316
MAR-TRE-4f781e27-19
0.316
MAR-TRE-a9136c7b-92
0.316
MAR-TRE-e82e6c98-49
0.315
MAR-TRE-c317dd82-26
0.314
MAR-TRE-799db12b-72
0.314
MAR-TRE-8190bb11-39
0.314
MAR-TRE-8190bb11-16
0.314
MAR-TRE-66ac689e-82
0.313
MAR-TRE-a9136c7b-24
0.313
MAR-TRE-e82e6c98-48
0.312
MAR-TRE-799db12b-84
0.312