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PUBCHEM-ZINC00568820

 MMsINC code: MMs02705576
Type: Neutral
Formula: C12H8BrClN2O3
SMILES:   Brc1oc(cc1)C(=O)NNC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C12H8BrClN2O3/c13-10-6-5-9(19-10)12(18)16-15-11(17)7-1-3-8(14)4-2-7/h1-6H,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=57.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.564 g/mol  logS: -5.47091  SlogP: 2.7703  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.17345e-08  Sterimol/B1: 2.1649  Sterimol/B2: 2.1671  Sterimol/B3: 3.30622
  Sterimol/B4: 5.22782  Sterimol/L: 17.5736 
 
 Surface and Volume Properties
  Accessible surface: 513.316  Positive charged surface: 175.473  Negative charged surface: 337.843  Volume: 253.125
  Hydrophobic surface: 406.418  Hydrophilic surface: 106.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.