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


NCID-ZINC01695014

 MMsINC code: MMs02326077
Type: Neutral
Formula: C13H6FNO3
SMILES:   Fc1cc2c(-c3c(cc([N+](=O)[O-])cc3)C2=O)cc1
InChI:   InChI=1/C13H6FNO3/c14-7-1-3-9-10-4-2-8(15(17)18)6-12(10)13(16)11(9)5-7/h1-6H

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)=74.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.193 g/mol  logS: -5.32378  SlogP: 2.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.01746e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09893  Sterimol/B3: 2.73533
  Sterimol/B4: 6.0244  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 407.204  Positive charged surface: 148.342  Negative charged surface: 246.937  Volume: 202.125
  Hydrophobic surface: 279.859  Hydrophilic surface: 127.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.