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OAKWOOD-ZINC02569269

 MMsINC code: MMs02546370
Type: Neutral
Formula: C6H3BrFNO2
SMILES:   Brc1cc(F)ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H3BrFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.997 g/mol  logS: -3.56048  SlogP: 2.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.57308e-07  Sterimol/B1: 2.16399  Sterimol/B2: 2.16801  Sterimol/B3: 2.5773
  Sterimol/B4: 5.98929  Sterimol/L: 9.57892 
 
 Surface and Volume Properties
  Accessible surface: 315.518  Positive charged surface: 85.7003  Negative charged surface: 229.818  Volume: 136.125
  Hydrophobic surface: 246.194  Hydrophilic surface: 69.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.