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KEYORGANICS-ZINC01404078

 MMsINC code: MMs02108505
Type: Neutral
Formula: C7H4FN3O2
SMILES:   Fc1c2c([nH]nc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4FN3O2/c8-5-1-2-6(11(12)13)7-4(5)3-9-10-7/h1-3H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.126 g/mol  logS: -2.75281  SlogP: 1.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.50473e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 3.27573
  Sterimol/B4: 5.43923  Sterimol/L: 10.1516 
 
 Surface and Volume Properties
  Accessible surface: 318.592  Positive charged surface: 139.736  Negative charged surface: 173.013  Volume: 138.75
  Hydrophobic surface: 189.73  Hydrophilic surface: 128.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.