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


APOLLO-ZINC00159010

MMsINC code: MMs00045274

Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1n(ncc1)-c1ccccc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)

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)=45.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.66111  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726019  Sterimol/B1: 2.68649  Sterimol/B2: 2.74434  Sterimol/B3: 3.76096
  Sterimol/B4: 4.44886  Sterimol/L: 11.3086 
 
 Surface and Volume Properties
  Accessible surface: 372.994  Positive charged surface: 213.589  Negative charged surface: 159.405  Volume: 172.5
  Hydrophobic surface: 270.921  Hydrophilic surface: 102.073
 
 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


MMs00045275
APOLLO-ZINC00159010