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PUBCHEM-ZINC05765218

 MMsINC code: MMs03378770
Type: Neutral
Formula: C7H14N10
SMILES:   n1c(cc(nc1\N=C(/NN)\N)\N=C(/NN)\N)C
InChI:   InChI=1/C7H14N10/c1-3-2-4(13-5(8)16-10)14-7(12-3)15-6(9)17-11/h2H,10-11H2,1H3,(H6,8,9,12,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.259 g/mol  logS: -2.17411  SlogP: -2.39598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186308  Sterimol/B1: 1.969  Sterimol/B2: 3.6351  Sterimol/B3: 3.92042
  Sterimol/B4: 6.99427  Sterimol/L: 12.6978 
 
 Surface and Volume Properties
  Accessible surface: 448.678  Positive charged surface: 339.42  Negative charged surface: 109.258  Volume: 207.25
  Hydrophobic surface: 106.48  Hydrophilic surface: 342.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.