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CHEMBLOCK-ZINC01425264

 MMsINC code: MMs00520545
Type: Neutral
Formula: C8H8N2O
SMILES:   OCc1n[nH]c2c1cccc2
InChI:   InChI=1/C8H8N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-4,11H,5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -1.59154  SlogP: 1.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375538  Sterimol/B1: 2.28507  Sterimol/B2: 2.50373  Sterimol/B3: 2.82537
  Sterimol/B4: 5.98838  Sterimol/L: 10.5466 
 
 Surface and Volume Properties
  Accessible surface: 330.699  Positive charged surface: 197.598  Negative charged surface: 127.537  Volume: 142
  Hydrophobic surface: 208.291  Hydrophilic surface: 122.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.