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PUBCHEM-ZINC05670914

 MMsINC code: MMs03342071
Type: Neutral
Formula: C13H7BrFN3O5
SMILES:   Brc1cc(F)c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H7BrFN3O5/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.117 g/mol  logS: -6.3207  SlogP: 3.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134404  Sterimol/B1: 2.33176  Sterimol/B2: 2.63058  Sterimol/B3: 3.36248
  Sterimol/B4: 6.69421  Sterimol/L: 17.2224 
 
 Surface and Volume Properties
  Accessible surface: 520.482  Positive charged surface: 150.467  Negative charged surface: 370.014  Volume: 263.5
  Hydrophobic surface: 344.219  Hydrophilic surface: 176.263
 
 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.