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


PUBCHEM-ZINC05927045

 MMsINC code: MMs03447256
Type: Neutral
Formula: C13H19N3O2
SMILES:   O=C(Nc1nc(NC(=O)CCC)ccc1)CCC
InChI:   InChI=1/C13H19N3O2/c1-3-6-12(17)15-10-8-5-9-11(14-10)16-13(18)7-4-2/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16,17,18)

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)=31.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -2.60214  SlogP: 2.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250652  Sterimol/B1: 2.39431  Sterimol/B2: 2.54968  Sterimol/B3: 2.59841
  Sterimol/B4: 9.77011  Sterimol/L: 13.4631 
 
 Surface and Volume Properties
  Accessible surface: 520.133  Positive charged surface: 383.698  Negative charged surface: 136.435  Volume: 251
  Hydrophobic surface: 379.456  Hydrophilic surface: 140.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.