Molecular Properties | |
SMILES: | O=C(NCCn1c(=O)[nH]c2ccccc2c1=O)c1cncnc1 |
MW: | 311.1 |
Fraction sp3: | 0.13 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 109.74 |
cLogP: | -0.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
MAR-TRE-a3327163-3
0.481
MAR-TRE-3e4e6814-100
0.476
MAR-TRE-fd17a9b8-69
0.471
MAR-TRE-fd17a9b8-67
0.459
MAR-TRE-92684b97-53
0.457
MAR-TRE-fd17a9b8-39
0.455
MAR-TRE-4b834d9a-82
0.455
MAR-TRE-fd17a9b8-55
0.443
MAR-TRE-8190bb11-96
0.442
MAR-TRE-8190bb11-30
0.422
MAR-TRE-0fda4e82-3
0.420
MAR-TRE-4f781e27-96
0.415
MAR-TRE-fd17a9b8-24
0.413
AAR-UNI-c25c2f1e-66
0.411
MAR-TRE-be9ff7d2-32
0.398
MAR-TRE-e82e6c98-47
0.397
MAR-TRE-799db12b-68
0.395
MAR-TRE-c317dd82-70
0.393
MAR-TRE-c317dd82-92
0.390
MAR-TRE-fd17a9b8-9
0.387
MAR-TRE-fd17a9b8-5
0.387
MAR-TRE-fd17a9b8-20
0.383
MAR-TRE-e82e6c98-22
0.378
MAR-TRE-fd17a9b8-10
0.376
MAR-TRE-e82e6c98-26
0.375
MAR-TRE-92684b97-37
0.368
MAR-TRE-a9136c7b-23
0.366
MAR-TRE-9d18ae8c-91
0.359
MAR-TRE-8190bb11-64
0.355
MAR-TRE-8190bb11-33
0.349
MAR-TRE-66ac689e-35
0.345
MAR-TRE-8190bb11-25
0.345
MAR-TRE-fd17a9b8-1
0.343
MAR-TRE-4f781e27-7
0.341
MAR-TRE-4f781e27-23
0.341
MAR-TRE-4b834d9a-27
0.340
KEI-TRE-d5e2018a-23
0.340
MAR-TRE-e82e6c98-12
0.337
MAR-TRE-9d18ae8c-74
0.337
MAR-TRE-92684b97-96
0.337
MAR-TRE-e82e6c98-64
0.337
MAR-TRE-a9136c7b-79
0.333
MAR-TRE-e82e6c98-85
0.333
MAR-TRE-92684b97-67
0.333
MAR-TRE-be9ff7d2-18
0.333
MAR-TRE-66ac689e-37
0.333
MAR-TRE-4f781e27-19
0.333
MAR-TRE-4f781e27-100
0.333
ADA-UCB-b1b30a00-1
0.330
MAR-TRE-4f781e27-6
0.330
MAR-TRE-be9ff7d2-37
0.330
MAR-TRE-66ac689e-47
0.330
MAR-TRE-4f781e27-83
0.330
MAR-TRE-9d18ae8c-53
0.330
MAR-TRE-e82e6c98-60
0.330
MAR-TRE-c317dd82-55
0.329
MAR-TRE-4f781e27-85
0.329
MAR-TRE-4f781e27-28
0.326
MAR-TRE-66ac689e-52
0.323
MAR-TRE-66ac689e-29
0.322
MAR-TRE-66ac689e-34
0.322
MAR-TRE-8190bb11-46
0.322
MAR-TRE-799db12b-20
0.322
MAR-TRE-8190bb11-81
0.322
MAR-TRE-8190bb11-82
0.322
MAR-TRE-be9ff7d2-41
0.321
MAR-TRE-4f781e27-49
0.321
MAR-TRE-4f781e27-69
0.319
MAR-TRE-799db12b-2
0.319
MAR-TRE-9d18ae8c-18
0.319
MAR-TRE-e82e6c98-35
0.318
MAR-TRE-92684b97-10
0.317
MAR-TRE-66ac689e-53
0.316
MAR-TRE-8190bb11-39
0.315
MAR-TRE-4f781e27-48
0.315
MAR-TRE-9d18ae8c-30
0.315
MAR-TRE-9d18ae8c-52
0.315
MAR-TRE-4f781e27-92
0.315
MAR-TRE-92684b97-81
0.315
MAR-TRE-799db12b-44
0.315
MAR-TRE-be9ff7d2-90
0.313
MAR-TRE-e82e6c98-54
0.313
MAR-TRE-799db12b-76
0.312
MAR-TRE-92684b97-78
0.312
MAR-TRE-799db12b-27
0.311
MAR-TRE-799db12b-89
0.311
MAR-TRE-799db12b-16
0.311
MAR-TRE-be9ff7d2-19
0.310
MAR-TRE-9d18ae8c-48
0.310
MAR-TRE-799db12b-9
0.310
MAR-TRE-8190bb11-42
0.310
MAR-TRE-799db12b-51
0.309
MAR-TRE-799db12b-69
0.309
MAR-TRE-4f781e27-82
0.309
MAR-TRE-8190bb11-8
0.309
MAR-TRE-e82e6c98-5
0.308
MAR-TRE-799db12b-7
0.308
MAR-TRE-4f781e27-81
0.308
MAR-TRE-be9ff7d2-40
0.307
MAR-TRE-66ac689e-26
0.307