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


PUBCHEM-ZINC05134284

 MMsINC code: MMs03209240
Type: Neutral
Formula: C6H10N4O2
SMILES:   O1CCN(N(N=O)CC#N)CC1
InChI:   InChI=1/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2

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)=54.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: -0.05098  SlogP: -0.259416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204038  Sterimol/B1: 2.35614  Sterimol/B2: 3.24214  Sterimol/B3: 3.5369
  Sterimol/B4: 5.22046  Sterimol/L: 9.89836 
 
 Surface and Volume Properties
  Accessible surface: 350.846  Positive charged surface: 239.567  Negative charged surface: 111.279  Volume: 155.75
  Hydrophobic surface: 255.254  Hydrophilic surface: 95.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.