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


PUBCHEM-ZINC00335646

 MMsINC code: MMs02657689
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(C)c1ccc(cc1)C(O)c1nccn1C=C
InChI:   InChI=1/C13H14N2O2/c1-3-15-9-8-14-13(15)12(16)10-4-6-11(17-2)7-5-10/h3-9,12,16H,1H2,2H3/t12-/m1/s1

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)=63.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -1.56721  SlogP: 2.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117894  Sterimol/B1: 2.38832  Sterimol/B2: 4.15551  Sterimol/B3: 4.55596
  Sterimol/B4: 5.09355  Sterimol/L: 13.8404 
 
 Surface and Volume Properties
  Accessible surface: 455.484  Positive charged surface: 284.413  Negative charged surface: 171.071  Volume: 229.625
  Hydrophobic surface: 338.738  Hydrophilic surface: 116.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.