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


PUBCHEM-ZINC06438850

 MMsINC code: MMs03729334
Type: Neutral
Formula: C9H10N2O3
SMILES:   O(C(=N)c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C9H10N2O3/c1-2-14-9(10)7-3-5-8(6-4-7)11(12)13/h3-6,10H,2H2,1H3/b10-9-

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)=53.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -3.08481  SlogP: 1.95667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130191  Sterimol/B1: 2.37513  Sterimol/B2: 2.37564  Sterimol/B3: 2.77282
  Sterimol/B4: 4.94435  Sterimol/L: 13.96 
 
 Surface and Volume Properties
  Accessible surface: 395.112  Positive charged surface: 207.831  Negative charged surface: 187.28  Volume: 176.625
  Hydrophobic surface: 240.961  Hydrophilic surface: 154.151
 
 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.