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PUBCHEM-ZINC06437465

 MMsINC code: MMs03727955
Type: Neutral
Formula: C6H16N6
SMILES:   N(CCN(C(N)=N)C)(C(N)=N)C
InChI:   InChI=1/C6H16N6/c1-11(5(7)8)3-4-12(2)6(9)10/h3-4H2,1-2H3,(H3,7,8)(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.236 g/mol  logS: -0.01964  SlogP: -1.36306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067873  Sterimol/B1: 2.24466  Sterimol/B2: 2.6569  Sterimol/B3: 2.7537
  Sterimol/B4: 5.7973  Sterimol/L: 11.328 
 
 Surface and Volume Properties
  Accessible surface: 374.684  Positive charged surface: 300.87  Negative charged surface: 73.8134  Volume: 175.875
  Hydrophobic surface: 166.293  Hydrophilic surface: 208.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.