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


ASINEX-ZINC04142325

 MMsINC code: MMs00310373
Type: Neutral
Formula: C14H10N2O4
SMILES:   O=C1N(CC)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C14H10N2O4/c1-2-15-13(17)9-5-3-4-8-11(16(19)20)7-6-10(12(8)9)14(15)18/h3-7H,2H2,1H3

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)=67.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.244 g/mol  logS: -4.93005  SlogP: 2.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371129  Sterimol/B1: 2.04889  Sterimol/B2: 3.43613  Sterimol/B3: 4.46719
  Sterimol/B4: 5.35839  Sterimol/L: 13.5405 
 
 Surface and Volume Properties
  Accessible surface: 442.759  Positive charged surface: 211.112  Negative charged surface: 220.145  Volume: 231.375
  Hydrophobic surface: 283.75  Hydrophilic surface: 159.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.