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


NCID-ZINC04914791

 MMsINC code: MMs02415666
Type: Neutral
Formula: C13H13N2O4P
SMILES:   P(Oc1ccccc1)(O)(=O)N(N=O)Cc1ccccc1
InChI:   InChI=1/C13H13N2O4P/c16-14-15(11-12-7-3-1-4-8-12)20(17,18)19-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)

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)=37.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.231 g/mol  logS: -2.86682  SlogP: 2.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787586  Sterimol/B1: 3.1139  Sterimol/B2: 3.81115  Sterimol/B3: 3.9146
  Sterimol/B4: 4.04813  Sterimol/L: 14.8862 
 
 Surface and Volume Properties
  Accessible surface: 485.02  Positive charged surface: 244.633  Negative charged surface: 240.387  Volume: 255.375
  Hydrophobic surface: 406.199  Hydrophilic surface: 78.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.