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CHEMBRIDGE-ZINC00255396

 MMsINC code: MMs00598433
Type: Neutral
Formula: C13H8BrFN2O3
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1
InChI:   InChI=1/C13H8BrFN2O3/c14-9-3-1-8(2-4-9)13(18)16-10-5-6-11(15)12(7-10)17(19)20/h1-7H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.12 g/mol  logS: -5.53047  SlogP: 3.7487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193076  Sterimol/B1: 2.097  Sterimol/B2: 3.13038  Sterimol/B3: 3.48055
  Sterimol/B4: 5.46341  Sterimol/L: 16.0792 
 
 Surface and Volume Properties
  Accessible surface: 497.399  Positive charged surface: 171.009  Negative charged surface: 326.39  Volume: 248.125
  Hydrophobic surface: 382.431  Hydrophilic surface: 114.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.