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


PUBCHEM-ZINC06116849

 MMsINC code: MMs03545834
Type: Neutral
Formula: C10H8N2O2
SMILES:   O=C1NC(=O)N(C=C1)c1ccccc1
InChI:   InChI=1/C10H8N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13,14)

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)=29.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.13092  SlogP: 1.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986206  Sterimol/B1: 2.76514  Sterimol/B2: 2.9977  Sterimol/B3: 3.26597
  Sterimol/B4: 3.57466  Sterimol/L: 12.4133 
 
 Surface and Volume Properties
  Accessible surface: 372.277  Positive charged surface: 194.807  Negative charged surface: 177.47  Volume: 169.75
  Hydrophobic surface: 251.521  Hydrophilic surface: 120.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.