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


NIH-ZINC00035805

 MMsINC code: MMs02520111
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1c(nn(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)18-19(12)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)

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)=79.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.21676  SlogP: 3.54592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417159  Sterimol/B1: 2.87777  Sterimol/B2: 2.92276  Sterimol/B3: 3.55021
  Sterimol/B4: 7.19184  Sterimol/L: 15.1966 
 
 Surface and Volume Properties
  Accessible surface: 513.515  Positive charged surface: 260.293  Negative charged surface: 253.221  Volume: 270.25
  Hydrophobic surface: 412.887  Hydrophilic surface: 100.628
 
 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


MMs02520112
NIH-ZINC00035805