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KEYORGANICS-ZINC03884493

 MMsINC code: MMs02114365
Type: Neutral
Formula: C7H7FN2O2
SMILES:   Fc1ccc([N+](=O)[O-])c(N)c1C
InChI:   InChI=1/C7H7FN2O2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.143 g/mol  logS: -2.35144  SlogP: 1.62452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332695  Sterimol/B1: 2.48195  Sterimol/B2: 2.51897  Sterimol/B3: 3.3498
  Sterimol/B4: 5.32315  Sterimol/L: 9.99858 
 
 Surface and Volume Properties
  Accessible surface: 319.691  Positive charged surface: 147.65  Negative charged surface: 172.041  Volume: 140.625
  Hydrophobic surface: 203.339  Hydrophilic surface: 116.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.