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


PUBCHEM-ZINC04772132

MMsINC code: MMs03168697

Type: Tautomer
Formula: C3H4N2O
SMILES:   O=C1NN=CC1
InChI:   InChI=1/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6)

Download   format file 

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)=15.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.078 g/mol  logS: -0.03311  SlogP: -0.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943688  Sterimol/B1: 2.3801  Sterimol/B2: 2.3816  Sterimol/B3: 2.41129
  Sterimol/B4: 4.09648  Sterimol/L: 7.17706 
 
 Surface and Volume Properties
  Accessible surface: 222.551  Positive charged surface: 143.141  Negative charged surface: 79.4105  Volume: 76
  Hydrophobic surface: 74.2696  Hydrophilic surface: 148.2814
 
 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:  
   
Parent related molecule:


MMs03168696
PUBCHEM-ZINC04772132