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


KEYORGANICS-ZINC04050215

 MMsINC code: MMs02118619
Type: Neutral
Formula: C12H7BrFNO3
SMILES:   Brc1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1
InChI:   InChI=1/C12H7BrFNO3/c13-11-7-9(15(16)17)3-6-12(11)18-10-4-1-8(14)2-5-10/h1-7H

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)=71.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.094 g/mol  logS: -5.34319  SlogP: 4.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085499  Sterimol/B1: 2.3207  Sterimol/B2: 3.98222  Sterimol/B3: 4.45272
  Sterimol/B4: 5.69475  Sterimol/L: 13.8471 
 
 Surface and Volume Properties
  Accessible surface: 453.688  Positive charged surface: 151.729  Negative charged surface: 301.959  Volume: 227
  Hydrophobic surface: 373.074  Hydrophilic surface: 80.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.