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


PUBCHEM-ZINC05885888

 MMsINC code: MMs03428943
Type: Neutral
Formula: C10H16N4
SMILES:   n1c(N)c2CC(CCc2nc1N)CC
InChI:   InChI=1/C10H16N4/c1-2-6-3-4-8-7(5-6)9(11)14-10(12)13-8/h6H,2-5H2,1H3,(H4,11,12,13,14)/t6-/m0/s1

Download   format file 
Drug Similarity  |  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)=-12.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: -2.76175  SlogP: 1.15584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631762  Sterimol/B1: 2.55482  Sterimol/B2: 3.63018  Sterimol/B3: 3.87005
  Sterimol/B4: 5.30948  Sterimol/L: 12.7901 
 
 Surface and Volume Properties
  Accessible surface: 401.654  Positive charged surface: 312.451  Negative charged surface: 89.2027  Volume: 193.75
  Hydrophobic surface: 205.917  Hydrophilic surface: 195.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.