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NCID-ZINC01657271

 MMsINC code: MMs02295438
Type: Neutral
Formula: C6H3BrN2O5
SMILES:   Brc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:   InChI=1/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.003 g/mol  logS: -3.69378  SlogP: 1.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837025  Sterimol/B1: 2.11013  Sterimol/B2: 2.31479  Sterimol/B3: 3.56828
  Sterimol/B4: 6.72386  Sterimol/L: 10.529 
 
 Surface and Volume Properties
  Accessible surface: 363.681  Positive charged surface: 85.8735  Negative charged surface: 277.808  Volume: 163.625
  Hydrophobic surface: 167.97  Hydrophilic surface: 195.711
 
 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.