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


IFLAB-ZINC05250605

 MMsINC code: MMs02082252
Type: Tautomer
Formula: C11H18N8
SMILES:   n1cnc2n(nnc2c1NN1CCN(CC1)C)CC
InChI:   InChI=1/C11H18N8/c1-3-19-11-9(14-16-19)10(12-8-13-11)15-18-6-4-17(2)5-7-18/h8H,3-7H2,1-2H3,(H,12,13,15)

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)=76.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.321 g/mol  logS: -0.79099  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646569  Sterimol/B1: 2.77096  Sterimol/B2: 3.86672  Sterimol/B3: 4.506
  Sterimol/B4: 4.55443  Sterimol/L: 16.5927 
 
 Surface and Volume Properties
  Accessible surface: 505.913  Positive charged surface: 420.168  Negative charged surface: 85.7445  Volume: 250.25
  Hydrophobic surface: 357.888  Hydrophilic surface: 148.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs02082251
IFLAB-ZINC05250605