EGF-00102 Green
C=CC(=O)N1CC(Oc2cc3c(=Nc4cccc(Br)c4)nc[nH]c3cc2OC)C1
0.637
Platform Score
2D Structure
C21H19BrN4O3 | Exact mass: 454.0641
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
80
TPSA
455
MW
1
HBD
3.3
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 | 455.30 Da |
| TPSA | 79.8 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 3.34 |
| Fsp3 | 0.190 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.599 |
| SA Score | 3.11 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H19BrN4O3 |
| Exact Mass | 454.0641 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |