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


COMGENEX-ZINC06773747

 MMsINC code: MMs01205701
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1cnn(c1CC)-c1ccccc1C
InChI:   InChI=1/C13H14N2O2/c1-3-11-10(13(16)17)8-14-15(11)12-7-5-4-6-9(12)2/h4-8H,3H2,1-2H3,(H,16,17)

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)=59.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.18382  SlogP: 2.44129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159771  Sterimol/B1: 1.969  Sterimol/B2: 2.52478  Sterimol/B3: 4.95421
  Sterimol/B4: 6.00086  Sterimol/L: 13.3127 
 
 Surface and Volume Properties
  Accessible surface: 432.544  Positive charged surface: 268.474  Negative charged surface: 164.07  Volume: 224.375
  Hydrophobic surface: 310.939  Hydrophilic surface: 121.605
 
 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


MMs01205702
COMGENEX-ZINC06773747