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


PUBCHEM-ZINC01459118

 MMsINC code: MMs02808241
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C(NCC)c1n(ccc1)CC
InChI:   InChI=1/C9H14N2O/c1-3-10-9(12)8-6-5-7-11(8)4-2/h5-7H,3-4H2,1-2H3,(H,10,12)

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)=-0.896979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -0.67558  SlogP: 1.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058471  Sterimol/B1: 2.71755  Sterimol/B2: 2.95624  Sterimol/B3: 4.33864
  Sterimol/B4: 4.95571  Sterimol/L: 11.787 
 
 Surface and Volume Properties
  Accessible surface: 388.132  Positive charged surface: 263.978  Negative charged surface: 124.154  Volume: 177.75
  Hydrophobic surface: 288.793  Hydrophilic surface: 99.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.