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NCID-ZINC01673099

 MMsINC code: MMs02309056
Type: Neutral
Formula: C13H8Br2N2O4
SMILES:   BrC(Br)(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8Br2N2O4/c14-13(15,9-1-5-11(6-2-9)16(18)19)10-3-7-12(8-4-10)17(20)21/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.025 g/mol  logS: -6.94982  SlogP: 4.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169759  Sterimol/B1: 2.58121  Sterimol/B2: 4.21378  Sterimol/B3: 4.57921
  Sterimol/B4: 4.96121  Sterimol/L: 14.0069 
 
 Surface and Volume Properties
  Accessible surface: 503.108  Positive charged surface: 121.794  Negative charged surface: 381.314  Volume: 273.875
  Hydrophobic surface: 213.021  Hydrophilic surface: 290.087
 
 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.