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ACROSORGANICS-ZINC00132910

 MMsINC code: MMs00004392
Type: Neutral
Formula: C7H6BrNO2
SMILES:   Brc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3217 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: 0.0379096  Sterimol/B1: 2.36001  Sterimol/B2: 2.50273  Sterimol/B3: 3.03078
  Sterimol/B4: 5.65507  Sterimol/L: 10.2337 
 
 Surface and Volume Properties
  Accessible surface: 343.136  Positive charged surface: 109.677  Negative charged surface: 233.458  Volume: 154.125
  Hydrophobic surface: 269.59  Hydrophilic surface: 73.546
 
 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.