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ACROSORGANICS-ZINC01081254

 MMsINC code: MMs00008515
Type: Neutral
Formula: C7H6BrNO2
SMILES:   Brc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.034 g/mol  logS: -3.42597  SlogP: 2.66572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186861  Sterimol/B1: 2.17505  Sterimol/B2: 2.51221  Sterimol/B3: 3.55861
  Sterimol/B4: 5.04375  Sterimol/L: 10.1732 
 
 Surface and Volume Properties
  Accessible surface: 341.818  Positive charged surface: 106.751  Negative charged surface: 235.067  Volume: 155.25
  Hydrophobic surface: 259.435  Hydrophilic surface: 82.383
 
 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.