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PUBCHEM-ZINC03704653

 MMsINC code: MMs03050679
Type: Neutral
Formula: C16H13FN2O2
SMILES:   Fc1cc(ccc1OCc1ccccc1)-c1noc(N)c1
InChI:   InChI=1/C16H13FN2O2/c17-13-8-12(14-9-16(18)21-19-14)6-7-15(13)20-10-11-4-2-1-3-5-11/h1-9H,10,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.29 g/mol  logS: -4.57181  SlogP: 3.9083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356291  Sterimol/B1: 3.61226  Sterimol/B2: 3.61699  Sterimol/B3: 3.62114
  Sterimol/B4: 4.22282  Sterimol/L: 18.534 
 
 Surface and Volume Properties
  Accessible surface: 525.24  Positive charged surface: 282.131  Negative charged surface: 243.109  Volume: 261.375
  Hydrophobic surface: 403.313  Hydrophilic surface: 121.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.