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


NCID-ZINC01562360

 MMsINC code: MMs02224340
Type: Neutral
Formula: C11H17N5
SMILES:   n1cnc2n(ncc2c1N)CCCCCC
InChI:   InChI=1/C11H17N5/c1-2-3-4-5-6-16-11-9(7-15-16)10(12)13-8-14-11/h7-8H,2-6H2,1H3,(H2,12,13,14)

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)=18.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -3.33575  SlogP: 2.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583563  Sterimol/B1: 2.19172  Sterimol/B2: 4.36396  Sterimol/B3: 4.37846
  Sterimol/B4: 4.40261  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 470.897  Positive charged surface: 373.162  Negative charged surface: 91.7651  Volume: 225
  Hydrophobic surface: 301.043  Hydrophilic surface: 169.854
 
 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.