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


SIAL-ZINC04760011

 MMsINC code: MMs03924670
Type: Neutral
Formula: C10H14N2O3
SMILES:   O(CCCNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H14N2O3/c1-15-8-2-7-11-9-3-5-10(6-4-9)12(13)14/h3-6,11H,2,7-8H2,1H3

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)=52.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -2.31598  SlogP: 2.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152054  Sterimol/B1: 2.37487  Sterimol/B2: 2.37596  Sterimol/B3: 3.43796
  Sterimol/B4: 4.39159  Sterimol/L: 16.4386 
 
 Surface and Volume Properties
  Accessible surface: 444.006  Positive charged surface: 287.087  Negative charged surface: 156.919  Volume: 201.375
  Hydrophobic surface: 333.244  Hydrophilic surface: 110.762
 
 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.