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


CHEMDIV-ZINC03908608

 MMsINC code: MMs00920347
Type: Neutral
Formula: C9H14N2O2
SMILES:   o1nc(cc1C)C(=O)NCCCC
InChI:   InChI=1/C9H14N2O2/c1-3-4-5-10-9(12)8-6-7(2)13-11-8/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)=24.4385 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: 0.0191643  Sterimol/B1: 2.37508  Sterimol/B2: 2.5127  Sterimol/B3: 2.62006
  Sterimol/B4: 4.33824  Sterimol/L: 15.4145 
 
 Surface and Volume Properties
  Accessible surface: 420.95  Positive charged surface: 269.15  Negative charged surface: 151.799  Volume: 183.625
  Hydrophobic surface: 313.299  Hydrophilic surface: 107.651
 
 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.