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


PUBCHEM-ZINC00581956

 MMsINC code: MMs02709844
Type: Neutral
Formula: C15H10N2O3
SMILES:   O=Cc1cc([N+](=O)[O-])ccc1-n1c2c(cccc2)cc1
InChI:   InChI=1/C15H10N2O3/c18-10-12-9-13(17(19)20)5-6-15(12)16-8-7-11-3-1-2-4-14(11)16/h1-10H

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)=90.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.256 g/mol  logS: -4.18899  SlogP: 3.3512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112532  Sterimol/B1: 2.40106  Sterimol/B2: 3.15475  Sterimol/B3: 4.75586
  Sterimol/B4: 5.41959  Sterimol/L: 13.9505 
 
 Surface and Volume Properties
  Accessible surface: 464.519  Positive charged surface: 199.676  Negative charged surface: 260.101  Volume: 239.25
  Hydrophobic surface: 316.63  Hydrophilic surface: 147.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.