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PUBCHEM-ZINC06564368

 MMsINC code: MMs03798542
Type: Neutral
Formula: C10H8Br2N2O
SMILES:   BrC(Br)(C)c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C10H8Br2N2O/c1-10(11,12)9-13-7-5-3-2-4-6(7)8(15)14-9/h2-5H,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=45.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.995 g/mol  logS: -4.45934  SlogP: 3.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417664  Sterimol/B1: 3.63638  Sterimol/B2: 3.9003  Sterimol/B3: 4.29562
  Sterimol/B4: 4.53296  Sterimol/L: 12.2641 
 
 Surface and Volume Properties
  Accessible surface: 438.149  Positive charged surface: 175.074  Negative charged surface: 257.393  Volume: 223.625
  Hydrophobic surface: 200.501  Hydrophilic surface: 237.648
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.