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


PUBCHEM-ZINC00004160

 MMsINC code: MMs02625783
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C(=O)c1c([nH]nc1Nc1ccccc1)C)CC
InChI:   InChI=1/C13H15N3O2/c1-3-18-13(17)11-9(2)15-16-12(11)14-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)

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)=52.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.77483  SlogP: 2.63842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398974  Sterimol/B1: 2.16589  Sterimol/B2: 2.17656  Sterimol/B3: 4.33876
  Sterimol/B4: 8.02781  Sterimol/L: 14.2751 
 
 Surface and Volume Properties
  Accessible surface: 496.501  Positive charged surface: 308.262  Negative charged surface: 188.239  Volume: 239
  Hydrophobic surface: 369.653  Hydrophilic surface: 126.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.