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


NCID-ZINC04707240

 MMsINC code: MMs02395346
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(CC)C(=O)/C(=C/Nc1ccc(cc1)C)/C#N
InChI:   InChI=1/C13H14N2O2/c1-3-17-13(16)11(8-14)9-15-12-6-4-10(2)5-7-12/h4-7,9,15H,3H2,1-2H3/b11-9-

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)=51.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.05017  SlogP: 2.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102127  Sterimol/B1: 2.45907  Sterimol/B2: 2.60784  Sterimol/B3: 3.22739
  Sterimol/B4: 6.29902  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 496.131  Positive charged surface: 292.966  Negative charged surface: 203.164  Volume: 231
  Hydrophobic surface: 359.976  Hydrophilic surface: 136.155
 
 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.