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


PUBCHEM-ZINC06814193

 MMsINC code: MMs03864734
Type: Neutral
Formula: C12H12N2O
SMILES:   O\N=C(\N)/c1c2c(cccc2)c(cc1)C
InChI:   InChI=1/C12H12N2O/c1-8-6-7-11(12(13)14-15)10-5-3-2-4-9(8)10/h2-7,15H,1H3,(H2,13,14)

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)=83.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -3.80402  SlogP: 2.24272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948503  Sterimol/B1: 2.11036  Sterimol/B2: 2.51204  Sterimol/B3: 3.36963
  Sterimol/B4: 6.51039  Sterimol/L: 11.4398 
 
 Surface and Volume Properties
  Accessible surface: 396.68  Positive charged surface: 225.42  Negative charged surface: 160.639  Volume: 198.625
  Hydrophobic surface: 274.374  Hydrophilic surface: 122.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.