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PUBCHEM-ZINC05714778

 MMsINC code: MMs03356425
Type: Neutral
Formula: C12H8BrClN2O
SMILES:   Brc1cc(N=Nc2ccc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C12H8BrClN2O/c13-8-1-6-12(17)11(7-8)16-15-10-4-2-9(14)3-5-10/h1-7,17H/b16-15+

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Potential Energy
Epot(MMFF94)=55.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.566 g/mol  logS: -4.74041  SlogP: 5.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209856  Sterimol/B1: 2.19873  Sterimol/B2: 2.23597  Sterimol/B3: 3.97882
  Sterimol/B4: 5.65345  Sterimol/L: 15.2691 
 
 Surface and Volume Properties
  Accessible surface: 486.796  Positive charged surface: 181.905  Negative charged surface: 304.891  Volume: 238.75
  Hydrophobic surface: 439.684  Hydrophilic surface: 47.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.