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


PUBCHEM-ZINC03468882

 MMsINC code: MMs03014805
Type: Neutral
Formula: C7H8N2O3
SMILES:   o1cccc1C(=O)NNC(=O)C
InChI:   InChI=1/C7H8N2O3/c1-5(10)8-9-7(11)6-3-2-4-12-6/h2-4H,1H3,(H,8,10)(H,9,11)

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)=32.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -1.57443  SlogP: 0.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0076431  Sterimol/B1: 2.37488  Sterimol/B2: 2.37523  Sterimol/B3: 3.54524
  Sterimol/B4: 3.67927  Sterimol/L: 13.1042 
 
 Surface and Volume Properties
  Accessible surface: 358.15  Positive charged surface: 186.719  Negative charged surface: 171.431  Volume: 152.875
  Hydrophobic surface: 233.811  Hydrophilic surface: 124.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.