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PUBCHEM-ZINC05117536

 MMsINC code: MMs03205104
Type: Neutral
Formula: C8H6N4
SMILES:   n1c2c(n(C#N)c1N)cccc2
InChI:   InChI=1/C8H6N4/c9-5-12-7-4-2-1-3-6(7)11-8(12)10/h1-4H,(H2,10,11)

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Potential Energy
Epot(MMFF94)=25.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -2.45454  SlogP: 0.947684  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58517e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 3.43005
  Sterimol/B4: 5.28866  Sterimol/L: 10.3238 
 
 Surface and Volume Properties
  Accessible surface: 339.191  Positive charged surface: 177.161  Negative charged surface: 162.031  Volume: 148.25
  Hydrophobic surface: 164.317  Hydrophilic surface: 174.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.