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


MDPI-ZINC03844999

 MMsINC code: MMs02178281
Type: Neutral
Formula: C15H12N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C)\C=C\c1ccccc1
InChI:   InChI=1/C15H12N2O4/c1-11-9-13(8-7-12-5-3-2-4-6-12)15(17(20)21)10-14(11)16(18)19/h2-10H,1H3/b8-7+

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)=107.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.271 g/mol  logS: -5.68654  SlogP: 3.98182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107321  Sterimol/B1: 2.24827  Sterimol/B2: 2.51683  Sterimol/B3: 2.80381
  Sterimol/B4: 7.95975  Sterimol/L: 15.712 
 
 Surface and Volume Properties
  Accessible surface: 496.54  Positive charged surface: 196.583  Negative charged surface: 299.957  Volume: 255
  Hydrophobic surface: 352.626  Hydrophilic surface: 143.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.