Molecular Properties | |
SMILES: | CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N |
MW: | 318.08 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 111.78 |
cLogP: | 1.21 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3383462853 |
MolPort: | MolPort-000-614-302 |
cyano_pyridone_B(27)
MAR-TRE-a3327163-36
0.716
MAR-TRE-6c5ef77a-4
0.622
MAR-TRE-0fda4e82-24
0.617
MAR-TRE-6c5ef77a-3
0.597
MAR-TRE-6c5ef77a-92
0.575
MAR-TRE-0fda4e82-67
0.571
MAR-TRE-a3327163-92
0.561
MAR-TRE-0fda4e82-96
0.556
MAR-TRE-0fda4e82-60
0.554
MAR-TRE-0fda4e82-40
0.551
MAR-TRE-a3327163-76
0.549
MAR-TRE-6c5ef77a-23
0.548
MAR-TRE-6c5ef77a-16
0.542
MAR-TRE-0fda4e82-100
0.537
MAR-TRE-0fda4e82-70
0.534
MAR-TRE-0fda4e82-94
0.529
MAR-TRE-0fda4e82-2
0.524
MAR-TRE-6c5ef77a-12
0.523
MAR-TRE-6c5ef77a-24
0.523
MAR-TRE-6c5ef77a-10
0.520
MAR-TRE-6c5ef77a-15
0.506
MAR-TRE-0fda4e82-10
0.440
MAR-TRE-6c5ef77a-86
0.411
MAR-TRE-0fda4e82-91
0.396
MAR-TRE-0fda4e82-93
0.396
MAR-TRE-6c5ef77a-85
0.391
MAR-TRE-a3327163-75
0.383
MAR-TRE-0fda4e82-85
0.383
MAR-TRE-0fda4e82-73
0.367
MAR-TRE-6c5ef77a-82
0.364
MAR-TRE-7f7bb9f0-85
0.355
MAR-TRE-7f7bb9f0-17
0.340
MAR-TRE-9c797165-72
0.330
MAR-TRE-67513f76-87
0.326
MAR-TRE-67513f76-10
0.323
MAR-TRE-6c5ef77a-53
0.321
MAR-TRE-d0525fbf-60
0.321
MAR-TRE-3159af1a-28
0.320
MAR-TRE-9c797165-10
0.319
MAR-TRE-9c797165-54
0.317
MAR-TRE-a3327163-30
0.313
MAR-TRE-be9ff7d2-68
0.311
MAR-TRE-9c797165-23
0.311
MAR-TRE-74c6519b-40
0.308
MAR-TRE-4b834d9a-50
0.308
MAR-TRE-74c6519b-92
0.298
MAR-TRE-6a44bbf2-40
0.293
MAT-POS-b5746674-61
0.290
MAR-TRE-a3327163-2
0.290
MAR-TRE-fd17a9b8-19
0.287
MAR-TRE-d0525fbf-61
0.287
MAR-TRE-3e4e6814-33
0.286
MAR-TRE-fd17a9b8-28
0.284
MAR-TRE-799db12b-60
0.281
MAR-TRE-fd17a9b8-68
0.280
MAR-TRE-66ac689e-33
0.278
MAR-TRE-a3327163-11
0.278
MAR-TRE-fd17a9b8-81
0.277
LON-WEI-5e7d1b3e-44
0.277
LON-WEI-4d77710c-44
0.277
MAT-POS-ea426761-4
0.275
MAR-TRE-67513f76-100
0.274
MAR-TRE-d0525fbf-65
0.268
MAR-TRE-fd17a9b8-12
0.267
MAR-TRE-1c920f6f-65
0.265
MAR-TRE-9c797165-8
0.260
MAR-TRE-1c920f6f-96
0.260
MAR-TRE-a3327163-27
0.259
MAR-TRE-1c920f6f-81
0.258
MAR-TRE-a3327163-80
0.258
MAR-TRE-67513f76-18
0.257
MAR-TRE-0fda4e82-61
0.257
MAR-TRE-f5c2d31c-6
0.255
MAR-TRE-6c5ef77a-47
0.255
MAR-TRE-fd17a9b8-88
0.255
MAR-TRE-fd17a9b8-60
0.253
MAR-TRE-7f7bb9f0-42
0.252
MAR-TRE-3e4e6814-13
0.250
UNK-UNK-2ede4078-36
0.250
MAR-TRE-0fda4e82-1
0.250
MAR-TRE-6c5ef77a-37
0.247
MAR-TRE-4b834d9a-29
0.246
MAR-TRE-6c5ef77a-74
0.245
MAR-TRE-a3327163-6
0.245
LON-WEI-5e7d1b3e-39
0.243
MAR-TRE-67513f76-27
0.243
LON-WEI-4d77710c-39
0.243
MAR-TRE-1c920f6f-100
0.242
MAR-TRE-423310b6-65
0.241
MAR-TRE-799db12b-93
0.240
MAR-TRE-1c920f6f-20
0.240
MAR-TRE-6c5ef77a-32
0.238
MAR-TRE-6c5ef77a-33
0.238
MAR-TRE-a3327163-29
0.237
AAR-POS-0daf6b7e-36
0.235
MAR-TRE-1c920f6f-95
0.235
MAR-TRE-a3327163-20
0.235
MAR-TRE-0fda4e82-18
0.234
MAR-TRE-36bf7dba-82
0.233
MAR-TRE-0fda4e82-30
0.233