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


MAYBRIDGE-ZINC02506147

 MMsINC code: MMs02159537
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1ccccc1-n1nccc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)

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)=57.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.50819  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172008  Sterimol/B1: 2.46795  Sterimol/B2: 2.79758  Sterimol/B3: 3.59632
  Sterimol/B4: 5.77977  Sterimol/L: 11.2486 
 
 Surface and Volume Properties
  Accessible surface: 370.776  Positive charged surface: 205.166  Negative charged surface: 165.61  Volume: 173.5
  Hydrophobic surface: 265.017  Hydrophilic surface: 105.759
 
 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


MMs02159538
MAYBRIDGE-ZINC02506147