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


PUBCHEM-ZINC00006616

 MMsINC code: MMs02626240
Type: Neutral
Formula: C14H22N6
SMILES:   n1c(N)c2nc(CC(C)C)c(nc2nc1N)CC(C)C
InChI:   InChI=1/C14H22N6/c1-7(2)5-9-10(6-8(3)4)18-13-11(17-9)12(15)19-14(16)20-13/h7-8H,5-6H2,1-4H3,(H4,15,16,18,19,20)

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)=51.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.372 g/mol  logS: -4.26996  SlogP: 1.98114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923291  Sterimol/B1: 2.39128  Sterimol/B2: 2.44357  Sterimol/B3: 4.21597
  Sterimol/B4: 7.92171  Sterimol/L: 13.2769 
 
 Surface and Volume Properties
  Accessible surface: 515.413  Positive charged surface: 372.169  Negative charged surface: 143.244  Volume: 273.75
  Hydrophobic surface: 236.812  Hydrophilic surface: 278.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.