EGF-05421 Red
COc1ccc(-c2cn3nc(C=NN=c4[nH]c5ccccc5s4)ccc3n2)cc1
0.295
Platform Score
2D Structure
C21H16N6OS | Exact mass: 400.1106
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
80
TPSA
400
MW
1
HBD
3.9
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 | 400.50 Da |
| TPSA | 79.9 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.88 |
| Fsp3 | 0.048 |
| Rotatable Bonds | 4 |
| Rings | 5 (5 aromatic) |
| QED | 0.367 |
| SA Score | 2.97 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H16N6OS |
| Exact Mass | 400.1106 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |