EGF-00581 Green
Cn1c(=NC(=O)C(C)(C)C)c2cccn2c2cc(Cl)ccc21
0.583
Platform Score
2D Structure
C17H18ClN3O | Exact mass: 315.1138
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
39
TPSA
316
MW
0
HBD
3.6
SlogP
Display Controls
EGFR Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | EGFR (PDB: 1M17) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 315.80 Da |
| TPSA | 38.8 A^2 |
| HBD | 0 |
| HBA | 3 |
| SlogP | 3.56 |
| Fsp3 | 0.294 |
| Rotatable Bonds | 0 |
| Rings | 3 (3 aromatic) |
| QED | 0.625 |
| SA Score | 2.90 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C17H18ClN3O |
| Exact Mass | 315.1138 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |