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


NCID-ZINC05012516

 MMsINC code: MMs02428055
Type: Neutral
Formula: C11H10N2O
SMILES:   O=C(c1ccc(cc1)C)c1n[nH]cc1
InChI:   InChI=1/C11H10N2O/c1-8-2-4-9(5-3-8)11(14)10-6-7-12-13-10/h2-7H,1H3,(H,12,13)

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)=63.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.52057  SlogP: 1.94912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736455  Sterimol/B1: 2.1278  Sterimol/B2: 2.50272  Sterimol/B3: 2.99079
  Sterimol/B4: 4.96156  Sterimol/L: 13.2413 
 
 Surface and Volume Properties
  Accessible surface: 391.628  Positive charged surface: 215.256  Negative charged surface: 176.372  Volume: 182.875
  Hydrophobic surface: 274.038  Hydrophilic surface: 117.59
 
 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: no related molecules available.