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


CHEMSTAR-ZINC01620680

 MMsINC code: MMs01078935
Type: Neutral
Formula: C12H10N2O3
SMILES:   O(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10N2O3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2

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)=75.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.6787  SlogP: 2.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901145  Sterimol/B1: 3.33404  Sterimol/B2: 3.62063  Sterimol/B3: 3.63411
  Sterimol/B4: 4.55581  Sterimol/L: 14.0594 
 
 Surface and Volume Properties
  Accessible surface: 431.538  Positive charged surface: 214.442  Negative charged surface: 217.097  Volume: 207.5
  Hydrophobic surface: 287.945  Hydrophilic surface: 143.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.