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MAYBRIDGE-ZINC02161420

 MMsINC code: MMs02159326
Type: Neutral
Formula: C8H8N2O
SMILES:   O=C\C=N\Nc1ccccc1
InChI:   InChI=1/C8H8N2O/c11-7-6-9-10-8-4-2-1-3-5-8/h1-7,10H/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -1.27156  SlogP: 1.2832  Reactive groups: 1
 
 Topological Properties
  Globularity: 9.37068e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 3.45947
  Sterimol/B4: 4.34472  Sterimol/L: 12.6144 
 
 Surface and Volume Properties
  Accessible surface: 347.98  Positive charged surface: 208.399  Negative charged surface: 139.581  Volume: 147.125
  Hydrophobic surface: 234.735  Hydrophilic surface: 113.245
 
 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.