Molecular Properties | |
SMILES: | CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N |
MW: | 342.12 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 98.64 |
cLogP: | 2.55 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8751345330 |
MolPort: | MolPort-000-614-321 |
cyano_pyridone_B(27)
MAR-TRE-0fda4e82-60
0.727
MAR-TRE-a3327163-92
0.671
MAR-TRE-0fda4e82-70
0.635
MAR-TRE-0fda4e82-96
0.605
MAR-TRE-0fda4e82-94
0.595
MAR-TRE-6c5ef77a-92
0.585
MAR-TRE-0fda4e82-100
0.585
MAR-TRE-6c5ef77a-2
0.571
MAR-TRE-6c5ef77a-16
0.571
MAR-TRE-6c5ef77a-12
0.570
MAR-TRE-a3327163-36
0.541
MAR-TRE-6c5ef77a-24
0.533
MAR-TRE-6c5ef77a-4
0.531
MAR-TRE-6c5ef77a-23
0.519
MAR-TRE-0fda4e82-24
0.517
MAR-TRE-6c5ef77a-10
0.513
MAR-TRE-6c5ef77a-3
0.512
MAR-TRE-0fda4e82-40
0.506
MAR-TRE-0fda4e82-2
0.500
MAR-TRE-6c5ef77a-82
0.495
MAR-TRE-0fda4e82-85
0.489
MAR-TRE-6c5ef77a-15
0.481
MAR-TRE-a3327163-76
0.472
MAR-TRE-a3327163-75
0.441
MAR-TRE-0fda4e82-10
0.436
MAR-TRE-0fda4e82-91
0.424
MAR-TRE-0fda4e82-73
0.423
MAR-TRE-6c5ef77a-86
0.409
MAR-TRE-0fda4e82-93
0.409
MAR-TRE-6c5ef77a-85
0.404
MAR-TRE-9d18ae8c-48
0.344
MAR-TRE-0fda4e82-89
0.344
MAR-TRE-a3327163-2
0.343
MAR-TRE-0fda4e82-90
0.340
MAR-TRE-7f7bb9f0-42
0.340
MAR-TRE-74c6519b-15
0.333
SAD-SAT-29425be4-5
0.327
MAR-TRE-fd17a9b8-12
0.320
MAR-TRE-a3327163-27
0.306
MAR-TRE-1c920f6f-65
0.306
MAR-TRE-0fda4e82-61
0.304
MAR-TRE-a3327163-18
0.298
MAR-TRE-a3327163-80
0.286
MAR-TRE-7f7bb9f0-23
0.284
MAR-TRE-0fda4e82-18
0.283
MAR-TRE-6c5ef77a-47
0.282
MAR-TRE-f5c2d31c-6
0.282
KOV-VNK-5e1a909f-28
0.280
MAR-TRE-0fda4e82-59
0.276
MAR-TRE-74c6519b-44
0.275
MAR-TRE-0fda4e82-38
0.274
MAR-TRE-6c5ef77a-96
0.272
MAR-TRE-d0525fbf-93
0.269
MAR-TRE-6c5ef77a-17
0.269
MAR-TRE-1c920f6f-3
0.268
MAR-TRE-7f7bb9f0-48
0.268
MAR-TRE-a3327163-46
0.267
MAR-TRE-1c920f6f-20
0.267
MAR-TRE-6c5ef77a-55
0.266
MAR-TRE-0fda4e82-14
0.266
MAR-TRE-a3327163-29
0.265
TRY-UNI-714a760b-20
0.265
MAR-TRE-1c920f6f-91
0.263
MAR-TRE-a3327163-20
0.263
MAR-TRE-1c920f6f-95
0.262
MAR-TRE-0fda4e82-54
0.262
MAR-LAB-ff9967db-26
0.261
MAR-TRE-1c920f6f-74
0.260
MAR-TRE-6c5ef77a-74
0.260
TRY-UNI-714a760b-19
0.260
MAR-TRE-14ce9fd6-37
0.260
MAR-TRE-a3327163-34
0.260
MAR-TRE-f5c2d31c-67
0.258
MAR-TRE-a3327163-88
0.257
MAR-TRE-1c920f6f-100
0.257
MAR-TRE-14ce9fd6-43
0.257
AAR-UNI-c25c2f1e-74
0.257
MAR-TRE-a3327163-43
0.255
MAR-TRE-a3327163-32
0.255
MAR-TRE-a3327163-61
0.255
MAR-TRE-a3327163-11
0.253
MAR-TRE-f5c2d31c-49
0.253
TRY-UNI-1fd04853-1
0.252
PET-SGC-175e168c-1
0.252
MAR-TRE-6c5ef77a-33
0.252
MAR-TRE-6c5ef77a-32
0.252
MAR-TRE-a3327163-42
0.250
MAR-TRE-a3327163-71
0.250
MAR-TRE-0fda4e82-31
0.248
MAR-TRE-6c5ef77a-26
0.248
MAR-TRE-a3327163-6
0.247
MAR-TRE-9c797165-76
0.246
MAR-TRE-0fda4e82-72
0.245
MAR-TRE-6c5ef77a-58
0.245
MAR-TRE-6c5ef77a-20
0.245
AGN-NEW-c7b24fe3-3
0.245
MAR-TRE-a3327163-50
0.245
MAR-TRE-14ce9fd6-21
0.245
MAR-TRE-9c797165-49
0.243
MAR-TRE-6c5ef77a-35
0.243