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PUBCHEM-ZINC06535656

 MMsINC code: MMs03786681
Type: Neutral
Formula: C8H10N2O
SMILES:   OCc1ccc(cc1)C(N)=N
InChI:   InChI=1/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -1.60878  SlogP: 0.72937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264549  Sterimol/B1: 2.15223  Sterimol/B2: 2.52924  Sterimol/B3: 2.9694
  Sterimol/B4: 4.84273  Sterimol/L: 11.5858 
 
 Surface and Volume Properties
  Accessible surface: 337.411  Positive charged surface: 211.719  Negative charged surface: 125.692  Volume: 149.75
  Hydrophobic surface: 162.708  Hydrophilic surface: 174.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03786682
PUBCHEM-ZINC06535656