EGF-05052 Red
NC1=NC(c2ccccc2)c2c(-c3ccccc3)nn(C(=S)NC3CC3)c2N1
0.347
Platform Score
2D Structure
C21H20N6S | Exact mass: 388.147
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
80
TPSA
388
MW
3
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 | 388.50 Da |
| TPSA | 80.3 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 3.26 |
| Fsp3 | 0.190 |
| Rotatable Bonds | 3 |
| Rings | 5 (3 aromatic) |
| QED | 0.600 |
| SA Score | 3.36 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C21H20N6S |
| Exact Mass | 388.147 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |