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


ACROSORGANICS-ZINC01672863

 MMsINC code: MMs00010548
Type: Neutral
Formula: C6H3BrN2O4
SMILES:   Brc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

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)=65.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.004 g/mol  logS: -4.05573  SlogP: 2.2655  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.23676e-07  Sterimol/B1: 2.16515  Sterimol/B2: 2.16685  Sterimol/B3: 3.15795
  Sterimol/B4: 5.42867  Sterimol/L: 10.6662 
 
 Surface and Volume Properties
  Accessible surface: 345.666  Positive charged surface: 77.4205  Negative charged surface: 268.246  Volume: 153.625
  Hydrophobic surface: 193.134  Hydrophilic surface: 152.532
 
 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.