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NCID-ZINC01693105

 MMsINC code: MMs02324701
Type: Neutral
Formula: C13H6FNO3
SMILES:   Fc1c-2c(ccc1)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChI:   InChI=1/C13H6FNO3/c14-11-3-1-2-9-12(11)8-5-4-7(15(17)18)6-10(8)13(9)16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.193 g/mol  logS: -5.32378  SlogP: 2.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.65415e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 4.46093
  Sterimol/B4: 4.47205  Sterimol/L: 13.5013 
 
 Surface and Volume Properties
  Accessible surface: 408.956  Positive charged surface: 155.699  Negative charged surface: 241.806  Volume: 201.75
  Hydrophobic surface: 280.618  Hydrophilic surface: 128.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.