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


NCID-ZINC01713427

 MMsINC code: MMs02339922
Type: Neutral
Formula: C6H6N2O2
SMILES:   O(C(=O)c1cncnc1)C
InChI:   InChI=1/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3

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)=22.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -0.66947  SlogP: 0.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158642  Sterimol/B1: 2.37423  Sterimol/B2: 2.37588  Sterimol/B3: 3.23067
  Sterimol/B4: 3.96444  Sterimol/L: 11.0002 
 
 Surface and Volume Properties
  Accessible surface: 304.886  Positive charged surface: 245.529  Negative charged surface: 59.357  Volume: 126.875
  Hydrophobic surface: 200.034  Hydrophilic surface: 104.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.