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APOLLO-ZINC00162398

 MMsINC code: MMs00046650
Type: Neutral
Formula: C6H3Br2NO3
SMILES:   Brc1cc(Br)cc([N+](=O)[O-])c1O
InChI:   InChI=1/C6H3Br2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.902 g/mol  logS: -3.99394  SlogP: 2.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114697  Sterimol/B1: 2.28827  Sterimol/B2: 2.34775  Sterimol/B3: 3.05353
  Sterimol/B4: 6.69893  Sterimol/L: 9.99086 
 
 Surface and Volume Properties
  Accessible surface: 368.272  Positive charged surface: 78.4773  Negative charged surface: 289.795  Volume: 170.75
  Hydrophobic surface: 255.506  Hydrophilic surface: 112.766
 
 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.