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


PUBCHEM-ZINC06437084

 MMsINC code: MMs03727475
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC(CCN(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H16N2O3/c1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,7-8H2,1-2H3/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=57.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -2.04579  SlogP: 1.6754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750554  Sterimol/B1: 2.22914  Sterimol/B2: 2.30809  Sterimol/B3: 4.78624
  Sterimol/B4: 5.25746  Sterimol/L: 14.7145 
 
 Surface and Volume Properties
  Accessible surface: 446.992  Positive charged surface: 286.25  Negative charged surface: 160.742  Volume: 217.875
  Hydrophobic surface: 326.667  Hydrophilic surface: 120.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03727476
PUBCHEM-ZINC06437084