EGF-00015 LEAD Green
O=C(O)c1ccc(-c2cn3cc(Br)ccc3n2)s1
0.717
Platform Score
2D Structure
C12H7BrN2O2S | Exact mass: 321.9412
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
55
TPSA
323
MW
1
HBD
3.5
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 | 323.20 Da |
| TPSA | 54.6 A^2 |
| HBD | 1 |
| HBA | 4 |
| SlogP | 3.52 |
| Fsp3 | - |
| Rotatable Bonds | 2 |
| Rings | 3 (3 aromatic) |
| QED | 0.785 |
| SA Score | 2.52 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C12H7BrN2O2S |
| Exact Mass | 321.9412 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |