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


PUBCHEM-ZINC01437485

 MMsINC code: MMs02805607
Type: Neutral
Formula: C9H12N2O2
SMILES:   O(C)c1cc(ccc1OC)C(N)=N
InChI:   InChI=1/C9H12N2O2/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11)

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)=54.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.93852  SlogP: 0.98787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217725  Sterimol/B1: 2.37277  Sterimol/B2: 2.38087  Sterimol/B3: 2.99458
  Sterimol/B4: 6.85017  Sterimol/L: 11.6903 
 
 Surface and Volume Properties
  Accessible surface: 386.867  Positive charged surface: 288.917  Negative charged surface: 97.9501  Volume: 176.75
  Hydrophobic surface: 255.292  Hydrophilic surface: 131.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02805608
PUBCHEM-ZINC01437485