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


IBS-ZINC00376556

 MMsINC code: MMs01735378
Type: Neutral
Formula: C11H8N2O2
SMILES:   o1nc(cc1C#N)-c1ccccc1OC
InChI:   InChI=1/C11H8N2O2/c1-14-11-5-3-2-4-9(11)10-6-8(7-12)15-13-10/h2-6H,1H3

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)=64.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.98064  SlogP: 2.22188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00945214  Sterimol/B1: 2.37264  Sterimol/B2: 2.37745  Sterimol/B3: 2.55526
  Sterimol/B4: 7.40865  Sterimol/L: 12.9227 
 
 Surface and Volume Properties
  Accessible surface: 400.576  Positive charged surface: 231.078  Negative charged surface: 169.498  Volume: 187.75
  Hydrophobic surface: 288.425  Hydrophilic surface: 112.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.