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


NCID-ZINC01871966

 MMsINC code: MMs02376598
Type: Neutral
Formula: C10H8N2O3
SMILES:   Oc1ccccc1\C=C/1\NC(=O)NC\1=O
InChI:   InChI=1/C10H8N2O3/c13-8-4-2-1-3-6(8)5-7-9(14)12-10(15)11-7/h1-5,13H,(H2,11,12,14,15)/b7-5+

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)=33.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -2.1178  SlogP: 0.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618225  Sterimol/B1: 2.28685  Sterimol/B2: 2.53892  Sterimol/B3: 3.17283
  Sterimol/B4: 5.81674  Sterimol/L: 12.4259 
 
 Surface and Volume Properties
  Accessible surface: 382.229  Positive charged surface: 223.754  Negative charged surface: 158.475  Volume: 177.25
  Hydrophobic surface: 183.412  Hydrophilic surface: 198.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.