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CHEMDIV-ZINC00337332

 MMsINC code: MMs00849504
Type: Neutral
Formula: C8H8N2
SMILES:   [nH]1ncc2c1c(ccc2)C
InChI:   InChI=1/C8H8N2/c1-6-3-2-4-7-5-9-10-8(6)7/h2-5H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.166 g/mol  logS: -1.82807  SlogP: 1.87132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246563  Sterimol/B1: 2.10219  Sterimol/B2: 2.51222  Sterimol/B3: 3.519
  Sterimol/B4: 5.28716  Sterimol/L: 9.54834 
 
 Surface and Volume Properties
  Accessible surface: 310.937  Positive charged surface: 190.558  Negative charged surface: 114.567  Volume: 134.5
  Hydrophobic surface: 257.57  Hydrophilic surface: 53.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.