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


PUBCHEM-ZINC05132075

 MMsINC code: MMs03207035
Type: Neutral
Formula: C4H7N2O+
SMILES:   O=C(C([N+]#N)C)C
InChI:   InChI=1/C4H7N2O/c1-3(6-5)4(2)7/h3H,1-2H3/q+1/t3-/m0/s1

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)=-9.58936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.113 g/mol  logS: -0.26756  SlogP: 0.81698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190544  Sterimol/B1: 2.23726  Sterimol/B2: 2.59877  Sterimol/B3: 3.16494
  Sterimol/B4: 4.97391  Sterimol/L: 8.45223 
 
 Surface and Volume Properties
  Accessible surface: 269.819  Positive charged surface: 138.112  Negative charged surface: 131.707  Volume: 96.625
  Hydrophobic surface: 146.727  Hydrophilic surface: 123.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.