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ASINEX-ZINC00369205

 MMsINC code: MMs00125319
Type: Neutral
Formula: C9H8Br2N2O2
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)C)c1O
InChI:   InChI=1/C9H8Br2N2O2/c1-5(14)13-12-4-6-2-7(10)3-8(11)9(6)15/h2-4,15H,1H3,(H,13,14)/b12-4+

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Potential Energy
Epot(MMFF94)=60.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.983 g/mol  logS: -3.59644  SlogP: 2.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00885532  Sterimol/B1: 2.34927  Sterimol/B2: 2.39933  Sterimol/B3: 4.35504
  Sterimol/B4: 5.36991  Sterimol/L: 14.2029 
 
 Surface and Volume Properties
  Accessible surface: 459.778  Positive charged surface: 187.162  Negative charged surface: 272.616  Volume: 225.5
  Hydrophobic surface: 350.96  Hydrophilic surface: 108.818
 
 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.