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PUBCHEM-ZINC00391006

 MMsINC code: MMs02671843
Type: Neutral
Formula: C9H9Br2NO2
SMILES:   Brc1c(C)c(C(O)=O)c(N)c(C)c1Br
InChI:   InChI=1/C9H9Br2NO2/c1-3-5(9(13)14)8(12)4(2)7(11)6(3)10/h12H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=68.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.984 g/mol  logS: -3.57688  SlogP: 3.10884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566381  Sterimol/B1: 2.79953  Sterimol/B2: 2.9382  Sterimol/B3: 4.59479
  Sterimol/B4: 5.39206  Sterimol/L: 9.69147 
 
 Surface and Volume Properties
  Accessible surface: 410.562  Positive charged surface: 165.114  Negative charged surface: 245.448  Volume: 210.25
  Hydrophobic surface: 285.222  Hydrophilic surface: 125.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02671844
PUBCHEM-ZINC00391006