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NCID-ZINC01750322

 MMsINC code: MMs02361910
Type: Neutral
Formula: C6H4BrNO3
SMILES:   Brc1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.006 g/mol  logS: -2.90355  SlogP: 2.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938826  Sterimol/B1: 2.13752  Sterimol/B2: 2.2572  Sterimol/B3: 2.54964
  Sterimol/B4: 6.04077  Sterimol/L: 9.85368 
 
 Surface and Volume Properties
  Accessible surface: 331.058  Positive charged surface: 101.176  Negative charged surface: 229.882  Volume: 142.625
  Hydrophobic surface: 205.155  Hydrophilic surface: 125.903
 
 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.