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


ACROSORGANICS-ZINC01595318

 MMsINC code: MMs00009715
Type: Neutral
Formula: C6H4BrNO3
SMILES:   Brc1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H

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)=42.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.006 g/mol  logS: -2.90355  SlogP: 2.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011339  Sterimol/B1: 2.1901  Sterimol/B2: 2.33725  Sterimol/B3: 3.39834
  Sterimol/B4: 4.68893  Sterimol/L: 10.175 
 
 Surface and Volume Properties
  Accessible surface: 330.685  Positive charged surface: 103.168  Negative charged surface: 227.517  Volume: 144.125
  Hydrophobic surface: 210.574  Hydrophilic surface: 120.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.