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


PUBCHEM-ZINC05784894

 MMsINC code: MMs03385035
Type: Neutral
Formula: C11H17N5
SMILES:   [nH]1ncc-2ncnc-2c1N(CCC)CCC
InChI:   InChI=1/C11H17N5/c1-3-5-16(6-4-2)11-10-9(7-14-15-11)12-8-13-10/h7-8,15H,3-6H2,1-2H3

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)=93.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -1.83589  SlogP: 1.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108693  Sterimol/B1: 2.67858  Sterimol/B2: 3.28616  Sterimol/B3: 5.44086
  Sterimol/B4: 5.8503  Sterimol/L: 12.3272 
 
 Surface and Volume Properties
  Accessible surface: 444.767  Positive charged surface: 315.747  Negative charged surface: 129.021  Volume: 225.75
  Hydrophobic surface: 300.436  Hydrophilic surface: 144.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.