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IBS-ZINC00993550

 MMsINC code: MMs01760029
Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1cc(F)ccc1
InChI:   InChI=1/C16H9FINO2/c17-12-5-1-3-10(7-12)8-14-16(20)21-15(19-14)11-4-2-6-13(18)9-11/h1-9H/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.155 g/mol  logS: -6.34351  SlogP: 3.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018081  Sterimol/B1: 2.097  Sterimol/B2: 3.65182  Sterimol/B3: 4.49393
  Sterimol/B4: 4.60448  Sterimol/L: 16.3753 
 
 Surface and Volume Properties
  Accessible surface: 524.389  Positive charged surface: 214.668  Negative charged surface: 309.722  Volume: 273.875
  Hydrophobic surface: 459.214  Hydrophilic surface: 65.175
 
 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.