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MAYBRIDGE-ZINC03128886

 MMsINC code: MMs02161022
Type: Neutral
Formula: C8H8N2O2
SMILES:   o1cccc1\C=N\OCCC#N
InChI:   InChI=1/C8H8N2O2/c9-4-2-6-12-10-7-8-3-1-5-11-8/h1,3,5,7H,2,6H2/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.6294  SlogP: 1.54378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129465  Sterimol/B1: 2.37479  Sterimol/B2: 2.3759  Sterimol/B3: 3.52725
  Sterimol/B4: 3.64706  Sterimol/L: 14.7347 
 
 Surface and Volume Properties
  Accessible surface: 392.733  Positive charged surface: 237.698  Negative charged surface: 155.035  Volume: 161
  Hydrophobic surface: 261.117  Hydrophilic surface: 131.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.