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


PUBCHEM-ZINC06040714

 MMsINC code: MMs03508753
Type: Neutral
Formula: C11H12N2O
SMILES:   Oc1ccccc1-n1cnc(C)c1C
InChI:   InChI=1/C11H12N2O/c1-8-9(2)13(7-12-8)10-5-3-4-6-11(10)14/h3-7,14H,1-2H3

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)=56.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.9718  SlogP: 2.19474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137958  Sterimol/B1: 3.1117  Sterimol/B2: 3.67063  Sterimol/B3: 3.76747
  Sterimol/B4: 3.83448  Sterimol/L: 12.3215 
 
 Surface and Volume Properties
  Accessible surface: 398.664  Positive charged surface: 257.306  Negative charged surface: 141.357  Volume: 190.25
  Hydrophobic surface: 340.087  Hydrophilic surface: 58.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.