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IBS-ZINC00520084

 MMsINC code: MMs01744499
Type: Neutral
Formula: C17H9FN2O2
SMILES:   Fc1ccccc1C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C#N
InChI:   InChI=1/C17H9FN2O2/c18-14-4-2-1-3-13(14)16-20-15(17(21)22-16)9-11-5-7-12(10-19)8-6-11/h1-9H/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.269 g/mol  logS: -5.70292  SlogP: 3.04188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148756  Sterimol/B1: 2.29382  Sterimol/B2: 2.42616  Sterimol/B3: 3.08632
  Sterimol/B4: 5.1204  Sterimol/L: 18.1384 
 
 Surface and Volume Properties
  Accessible surface: 511.96  Positive charged surface: 259.438  Negative charged surface: 252.522  Volume: 260.5
  Hydrophobic surface: 371.054  Hydrophilic surface: 140.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.