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MAYBRIDGE-ZINC00056723

 MMsINC code: MMs02126667
Type: Neutral
Formula: C7H5Br2NO2
SMILES:   Brc1cc(Br)cc(C(O)=O)c1N
InChI:   InChI=1/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.93 g/mol  logS: -3.25594  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000705166  Sterimol/B1: 2.164  Sterimol/B2: 2.2028  Sterimol/B3: 3.83433
  Sterimol/B4: 6.16246  Sterimol/L: 9.77927 
 
 Surface and Volume Properties
  Accessible surface: 373.536  Positive charged surface: 123.003  Negative charged surface: 250.533  Volume: 180.375
  Hydrophobic surface: 247.537  Hydrophilic surface: 125.999
 
 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


MMs02126668
MAYBRIDGE-ZINC00056723