Molecular Properties | |
SMILES: | CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N |
MW: | 328.1 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 98.64 |
cLogP: | 1.61 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2177864927 |
MolPort: | MolPort-000-614-282 |
cyano_pyridone_B(27)
MAR-TRE-0fda4e82-24
0.733
MAR-TRE-6c5ef77a-2
0.716
MAR-TRE-a3327163-76
0.636
MAR-TRE-6c5ef77a-4
0.630
MAR-TRE-6c5ef77a-3
0.605
MAR-TRE-0fda4e82-40
0.600
MAR-TRE-a3327163-92
0.588
MAR-TRE-6c5ef77a-92
0.582
MAR-TRE-0fda4e82-60
0.580
MAR-TRE-0fda4e82-70
0.576
MAR-TRE-6c5ef77a-16
0.568
MAR-TRE-0fda4e82-96
0.562
MAR-TRE-6c5ef77a-23
0.556
MAR-TRE-0fda4e82-100
0.543
MAR-TRE-0fda4e82-67
0.541
MAR-TRE-0fda4e82-94
0.536
MAR-TRE-0fda4e82-2
0.531
MAR-TRE-6c5ef77a-12
0.529
MAR-TRE-6c5ef77a-24
0.529
MAR-TRE-6c5ef77a-10
0.527
MAR-TRE-6c5ef77a-15
0.513
MAR-TRE-0fda4e82-10
0.477
MAR-TRE-a3327163-30
0.466
MAR-TRE-6c5ef77a-86
0.416
MAR-TRE-0fda4e82-93
0.416
MAR-TRE-0fda4e82-85
0.402
MAR-TRE-a3327163-75
0.402
MAR-TRE-0fda4e82-91
0.400
MAR-TRE-6c5ef77a-85
0.396
MAR-TRE-0fda4e82-73
0.371
MAR-TRE-6c5ef77a-82
0.367
MAR-TRE-3e4e6814-5
0.333
MAR-TRE-0fda4e82-1
0.319
MAR-TRE-1c920f6f-96
0.316
NAU-LAT-64f4b287-9
0.312
MAR-TRE-b77b7921-1
0.311
GIA-UNK-3f36037a-6
0.310
MAR-TRE-a3327163-2
0.306
MAR-TRE-1c920f6f-81
0.301
MAR-TRE-3159af1a-14
0.299
MAR-TRE-4b834d9a-52
0.298
MAR-TRE-3e4e6814-7
0.298
JOH-UNI-c7afdb96-15
0.296
GIA-UNK-3f36037a-5
0.296
MAR-TRE-b77b7921-46
0.295
MAR-TRE-1c920f6f-65
0.295
MAR-TRE-3e4e6814-73
0.294
MAR-TRE-04c86cea-2
0.292
LON-WEI-1908424e-1
0.292
MAR-TRE-4b834d9a-23
0.288
AAR-UNI-c25c2f1e-9
0.287
AAR-UNI-c25c2f1e-21
0.286
MAR-TRE-f6f5f473-94
0.286
MAR-TRE-3e4e6814-12
0.284
MAR-TRE-f6f5f473-55
0.282
MAR-TRE-a3327163-11
0.281
MAR-TRE-f6f5f473-21
0.280
MAR-TRE-14ce9fd6-13
0.280
MAR-TRE-3e4e6814-14
0.279
MAR-TRE-04c86cea-23
0.278
MAR-TRE-fd17a9b8-80
0.276
AAR-UNI-c25c2f1e-2
0.275
JUA-UNI-b93289a4-5
0.275
MAR-TRE-a3327163-27
0.273
AAR-UNI-c25c2f1e-35
0.272
MAR-TRE-0fda4e82-3
0.272
MAR-TRE-0fda4e82-61
0.270
MAR-TRE-f5c2d31c-6
0.270
MAR-TRE-fd17a9b8-12
0.270
MAR-TRE-6c5ef77a-47
0.270
AAR-UNI-c25c2f1e-74
0.270
MAR-TRE-74c6519b-27
0.269
ALP-POS-780445ae-5
0.268
SAD-SAT-2fd372d1-2
0.267
MAR-TRE-a3327163-3
0.266
NIM-UNI-bb9030bf-1
0.266
MAR-TRE-a3327163-24
0.266
MAR-TRE-f6f5f473-82
0.264
MAR-TRE-6c5ef77a-37
0.263
MAK-UNK-9955b1f3-12
0.261
MAR-TRE-1c920f6f-42
0.261
MAR-TRE-6c5ef77a-74
0.260
MAR-TRE-a3327163-80
0.260
MAR-TRE-3e4e6814-84
0.260
UNK-CYC-68f84b31-36
0.260
MAR-TRE-fd17a9b8-91
0.258
NIC-BIO-3276ca7f-4
0.257
AAR-UNI-c25c2f1e-63
0.255
MAR-TRE-04c86cea-6
0.255
MAK-UNK-f983951f-23
0.253
MAR-TRE-0fda4e82-14
0.253
MAR-TRE-9d18ae8c-53
0.253
MAR-TRE-14ce9fd6-25
0.253
MAR-TRE-6c5ef77a-33
0.253
PAT-GYR-de8eec61-1
0.253
MAR-TRE-6c5ef77a-32
0.252
AAR-UNI-c25c2f1e-102
0.252
MAT-POS-b5746674-130
0.252
MAR-TRE-74c6519b-1
0.252
MAR-TRE-14ce9fd6-48
0.250