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


PUBCHEM-ZINC02571279

 MMsINC code: MMs02902849
Type: Neutral
Formula: C8H14N2O2
SMILES:   O(CC)C(OCC)n1ccnc1
InChI:   InChI=1/C8H14N2O2/c1-3-11-8(12-4-2)10-6-5-9-7-10/h5-8H,3-4H2,1-2H3

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)=27.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.2593  SlogP: 1.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099224  Sterimol/B1: 2.41384  Sterimol/B2: 2.83095  Sterimol/B3: 3.21802
  Sterimol/B4: 7.64264  Sterimol/L: 11.3311 
 
 Surface and Volume Properties
  Accessible surface: 402.672  Positive charged surface: 307.144  Negative charged surface: 95.5282  Volume: 174.625
  Hydrophobic surface: 305.916  Hydrophilic surface: 96.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.