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


CHEMBRIDGE-ZINC00477091

 MMsINC code: MMs00629663
Type: Neutral
Formula: C17H14N2O2
SMILES:   o1c2c(cc(OC)cc2)c(-c2n3c(nc2)C=CC=C3)c1C
InChI:   InChI=1/C17H14N2O2/c1-11-17(13-9-12(20-2)6-7-15(13)21-11)14-10-18-16-5-3-4-8-19(14)16/h3-10H,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)=71.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.82  SlogP: 4.11082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706967  Sterimol/B1: 2.25657  Sterimol/B2: 2.78102  Sterimol/B3: 3.85158
  Sterimol/B4: 8.99915  Sterimol/L: 13.1599 
 
 Surface and Volume Properties
  Accessible surface: 503.657  Positive charged surface: 313.372  Negative charged surface: 186.564  Volume: 267.125
  Hydrophobic surface: 462.395  Hydrophilic surface: 41.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.