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


PUBCHEM-ZINC05760660

 MMsINC code: MMs03374025
Type: Neutral
Formula: C6H11N5
SMILES:   n1c(ncnc1N)NC(C)C
InChI:   InChI=1/C6H11N5/c1-4(2)10-6-9-3-8-5(7)11-6/h3-4H,1-2H3,(H3,7,8,9,10,11)

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)=-56.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.189 g/mol  logS: -1.82544  SlogP: 0.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859473  Sterimol/B1: 2.28792  Sterimol/B2: 3.42244  Sterimol/B3: 4.0523
  Sterimol/B4: 4.06688  Sterimol/L: 11.5863 
 
 Surface and Volume Properties
  Accessible surface: 357.81  Positive charged surface: 275.626  Negative charged surface: 82.1841  Volume: 150.625
  Hydrophobic surface: 137.071  Hydrophilic surface: 220.739
 
 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.