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


CHEMDIV-ZINC05006722

 MMsINC code: MMs00978225
Type: Neutral
Formula: C9H14N2O2
SMILES:   o1nc(cc1C(=O)NCCCC)C
InChI:   InChI=1/C9H14N2O2/c1-3-4-5-10-9(12)8-6-7(2)11-13-8/h6H,3-5H2,1-2H3,(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)=17.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.68787  SlogP: 1.51292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192617  Sterimol/B1: 2.37515  Sterimol/B2: 2.51302  Sterimol/B3: 2.79601
  Sterimol/B4: 4.37706  Sterimol/L: 15.3958 
 
 Surface and Volume Properties
  Accessible surface: 422.353  Positive charged surface: 280.608  Negative charged surface: 141.745  Volume: 183.75
  Hydrophobic surface: 318.405  Hydrophilic surface: 103.948
 
 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.