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APOLLO-ZINC04204059

 MMsINC code: MMs00056868
Type: Neutral
Formula: C7H7FN2O
SMILES:   Fc1ccc(cc1)/C(=N/O)/N
InChI:   InChI=1/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.144 g/mol  logS: -1.7472  SlogP: 0.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375284  Sterimol/B1: 2.097  Sterimol/B2: 2.70181  Sterimol/B3: 2.95062
  Sterimol/B4: 4.76746  Sterimol/L: 9.95214 
 
 Surface and Volume Properties
  Accessible surface: 319.975  Positive charged surface: 180.158  Negative charged surface: 139.817  Volume: 134.875
  Hydrophobic surface: 182.587  Hydrophilic surface: 137.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.