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PUBCHEM-ZINC01443053

 MMsINC code: MMs02806171
Type: Neutral
Formula: C7H7FN2O
SMILES:   Fc1cc(O)ccc1C(N)=N
InChI:   InChI=1/C7H7FN2O/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,11H,(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.144 g/mol  logS: -1.77079  SlogP: 0.81537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762777  Sterimol/B1: 2.097  Sterimol/B2: 2.21777  Sterimol/B3: 2.45951
  Sterimol/B4: 5.23434  Sterimol/L: 10.4188 
 
 Surface and Volume Properties
  Accessible surface: 314.716  Positive charged surface: 179.085  Negative charged surface: 135.631  Volume: 134.25
  Hydrophobic surface: 150.843  Hydrophilic surface: 163.873
 
 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


MMs02806172
PUBCHEM-ZINC01443053