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CHEMBRIDGE-ZINC04990373

 MMsINC code: MMs00822815
Type: Neutral
Formula: C11H12Br2N2O2
SMILES:   Brc1cc(Br)cc(C(=O)N\N=C(/CC)\C)c1O
InChI:   InChI=1/C11H12Br2N2O2/c1-3-6(2)14-15-11(17)8-4-7(12)5-9(13)10(8)16/h4-5,16H,3H2,1-2H3,(H,15,17)/b14-6+

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Potential Energy
Epot(MMFF94)=73.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.037 g/mol  logS: -4.10437  SlogP: 3.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280608  Sterimol/B1: 2.37391  Sterimol/B2: 3.61654  Sterimol/B3: 3.91157
  Sterimol/B4: 6.03887  Sterimol/L: 15.5124 
 
 Surface and Volume Properties
  Accessible surface: 515.066  Positive charged surface: 214.931  Negative charged surface: 300.135  Volume: 260.375
  Hydrophobic surface: 401.93  Hydrophilic surface: 113.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.