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


CHEMBLOCK-ZINC00050906

 MMsINC code: MMs00488983
Type: Neutral
Formula: C14H10N2O
SMILES:   o1nc(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C14H10N2O/c1-3-7-11(8-4-1)13-14(16-17-15-13)12-9-5-2-6-10-12/h1-10H

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)=65.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.247 g/mol  logS: -4.81441  SlogP: 3.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762652  Sterimol/B1: 2.39111  Sterimol/B2: 2.64915  Sterimol/B3: 3.35882
  Sterimol/B4: 7.26776  Sterimol/L: 12.2958 
 
 Surface and Volume Properties
  Accessible surface: 417.812  Positive charged surface: 220.545  Negative charged surface: 197.267  Volume: 217
  Hydrophobic surface: 328.961  Hydrophilic surface: 88.851
 
 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.