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APOLLO-ZINC04289378

 MMsINC code: MMs00058701
Type: Neutral
Formula: C8H9FN2O
SMILES:   Fc1cc(ccc1C)/C(=N\O)/N
InChI:   InChI=1/C8H9FN2O/c1-5-2-3-6(4-7(5)9)8(10)11-12/h2-4,12H,1H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.171 g/mol  logS: -1.90767  SlogP: 1.22862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100448  Sterimol/B1: 2.10208  Sterimol/B2: 2.51208  Sterimol/B3: 3.54251
  Sterimol/B4: 3.93019  Sterimol/L: 11.6134 
 
 Surface and Volume Properties
  Accessible surface: 354.06  Positive charged surface: 201.688  Negative charged surface: 152.372  Volume: 154.5
  Hydrophobic surface: 221.53  Hydrophilic surface: 132.53
 
 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.