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


NCID-ZINC05371106

 MMsINC code: MMs02455890
Type: Neutral
Formula: C3H8N2O
SMILES:   OCCN=NC
InChI:   InChI=1/C3H8N2O/c1-4-5-2-3-6/h6H,2-3H2,1H3/b5-4+

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)=13.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.11 g/mol  logS: 0.57258  SlogP: 0.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892486  Sterimol/B1: 2.68535  Sterimol/B2: 2.69622  Sterimol/B3: 2.72877
  Sterimol/B4: 3.44735  Sterimol/L: 9.25068 
 
 Surface and Volume Properties
  Accessible surface: 276.698  Positive charged surface: 232.094  Negative charged surface: 44.6042  Volume: 91.5
  Hydrophobic surface: 199.556  Hydrophilic surface: 77.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.