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NANOSIN-ZINC00315732

 MMsINC code: MMs02192215
Type: Neutral
Formula: C17H12FNO2
SMILES:   Fc1ccccc1C=1OC(=O)/C(/N=1)=C\c1ccc(cc1)C
InChI:   InChI=1/C17H12FNO2/c1-11-6-8-12(9-7-11)10-15-17(20)21-16(19-15)13-4-2-3-5-14(13)18/h2-10H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.286 g/mol  logS: -5.82591  SlogP: 3.47862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154667  Sterimol/B1: 2.63689  Sterimol/B2: 2.74106  Sterimol/B3: 2.86953
  Sterimol/B4: 4.82288  Sterimol/L: 17.4671 
 
 Surface and Volume Properties
  Accessible surface: 510.43  Positive charged surface: 278.186  Negative charged surface: 232.244  Volume: 261.5
  Hydrophobic surface: 446.531  Hydrophilic surface: 63.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.