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CHEMDIV-ZINC00337341

 MMsINC code: MMs00849505
Type: Neutral
Formula: C8H8N2
SMILES:   [nH]1nc(c2c1cccc2)C
InChI:   InChI=1/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.166 g/mol  logS: -1.98099  SlogP: 1.87132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193951  Sterimol/B1: 2.09844  Sterimol/B2: 2.51205  Sterimol/B3: 3.47817
  Sterimol/B4: 4.83969  Sterimol/L: 10.2194 
 
 Surface and Volume Properties
  Accessible surface: 314.309  Positive charged surface: 180.536  Negative charged surface: 128.372  Volume: 134
  Hydrophobic surface: 255.777  Hydrophilic surface: 58.532
 
 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.