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ASINEX-ZINC00265151

 MMsINC code: MMs00102769
Type: Neutral
Formula: C16H13FN2O
SMILES:   Fc1cc(ccc1)-c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C16H13FN2O/c1-10-5-6-16(20)13(7-10)15-9-14(18-19-15)11-3-2-4-12(17)8-11/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.291 g/mol  logS: -5.01823  SlogP: 3.89682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00439333  Sterimol/B1: 2.11567  Sterimol/B2: 2.50657  Sterimol/B3: 2.83158
  Sterimol/B4: 5.70232  Sterimol/L: 16.1621 
 
 Surface and Volume Properties
  Accessible surface: 491.059  Positive charged surface: 257.547  Negative charged surface: 233.512  Volume: 253
  Hydrophobic surface: 396.797  Hydrophilic surface: 94.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.