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


CHEMSTAR-ZINC03888772

MMsINC code: MMs01085863

Type: Neutral
Formula: C13H10N2O4
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1
InChI:   InChI=1/C13H10N2O4/c16-13(17)9-6-7-11(12(8-9)15(18)19)14-10-4-2-1-3-5-10/h1-8,14H,(H,16,17)

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)=91.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.233 g/mol  logS: -3.76483  SlogP: 3.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133241  Sterimol/B1: 2.77357  Sterimol/B2: 4.32975  Sterimol/B3: 4.5383
  Sterimol/B4: 4.92557  Sterimol/L: 14.1739 
 
 Surface and Volume Properties
  Accessible surface: 448.456  Positive charged surface: 221.602  Negative charged surface: 226.855  Volume: 223.875
  Hydrophobic surface: 269.758  Hydrophilic surface: 178.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01085864
CHEMSTAR-ZINC03888772