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


PUBCHEM-ZINC01995264

 MMsINC code: MMs02838503
Type: Neutral
Formula: C6H10N2O
SMILES:   OCCn1ccnc1C
InChI:   InChI=1/C6H10N2O/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3

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)=12.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.159 g/mol  logS: 0.32714  SlogP: 0.45022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140051  Sterimol/B1: 2.10009  Sterimol/B2: 2.53025  Sterimol/B3: 2.86358
  Sterimol/B4: 6.13465  Sterimol/L: 9.9125 
 
 Surface and Volume Properties
  Accessible surface: 315.28  Positive charged surface: 236.384  Negative charged surface: 78.8963  Volume: 130.625
  Hydrophobic surface: 226.712  Hydrophilic surface: 88.568
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.