logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


APOLLO-ZINC02512422

 MMsINC code: MMs00052477
Type: Neutral
Formula: C7H5BrFNO
SMILES:   Brc1cc(ccc1F)\C=N\O
InChI:   InChI=1/C7H5BrFNO/c8-6-3-5(4-10-11)1-2-7(6)9/h1-4,11H/b10-4+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=36.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.025 g/mol  logS: -2.59158  SlogP: 2.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.56097e-07  Sterimol/B1: 2.1644  Sterimol/B2: 2.1676  Sterimol/B3: 2.50664
  Sterimol/B4: 6.57825  Sterimol/L: 11.0902 
 
 Surface and Volume Properties
  Accessible surface: 347.988  Positive charged surface: 142.512  Negative charged surface: 205.476  Volume: 153.5
  Hydrophobic surface: 252.324  Hydrophilic surface: 95.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.