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ASINEX-ZINC00037907

 MMsINC code: MMs00062029
Type: Neutral
Formula: C10H9Br2NO2
SMILES:   BrC1(Br)CC1(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9Br2NO2/c1-9(6-10(9,11)12)7-2-4-8(5-3-7)13(14)15/h2-5H,6H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=73.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.995 g/mol  logS: -4.8801  SlogP: 4.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985279  Sterimol/B1: 2.34043  Sterimol/B2: 2.57228  Sterimol/B3: 5.10352
  Sterimol/B4: 5.17028  Sterimol/L: 12.7682 
 
 Surface and Volume Properties
  Accessible surface: 422.552  Positive charged surface: 121.914  Negative charged surface: 300.638  Volume: 224.75
  Hydrophobic surface: 326.543  Hydrophilic surface: 96.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.