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


MDPI-ZINC03843449

 MMsINC code: MMs02176887
Type: Neutral
Formula: C13H12N2O3
SMILES:   O(C)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H12N2O3/c1-18-13-8-4-11(5-9-13)14-10-2-6-12(7-3-10)15(16)17/h2-9,14H,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)=89.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -3.84581  SlogP: 3.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409868  Sterimol/B1: 2.54502  Sterimol/B2: 2.86005  Sterimol/B3: 3.11473
  Sterimol/B4: 6.10752  Sterimol/L: 15.1767 
 
 Surface and Volume Properties
  Accessible surface: 453.817  Positive charged surface: 252.429  Negative charged surface: 201.387  Volume: 225.5
  Hydrophobic surface: 341.936  Hydrophilic surface: 111.881
 
 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.