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PUBCHEM-ZINC05670510

 MMsINC code: MMs03341819
Type: Neutral
Formula: C14H11BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(O)c(O)c(O)c2)c(O)cc1
InChI:   InChI=1/C14H11BrN2O5/c15-9-1-2-10(18)8(3-9)6-16-17-14(22)7-4-11(19)13(21)12(20)5-7/h1-6,18-21H,(H,17,22)/b16-6+

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Potential Energy
Epot(MMFF94)=102.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.155 g/mol  logS: -3.18074  SlogP: 2.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00381783  Sterimol/B1: 2.20853  Sterimol/B2: 2.32887  Sterimol/B3: 3.57993
  Sterimol/B4: 4.84107  Sterimol/L: 17.6665 
 
 Surface and Volume Properties
  Accessible surface: 557.601  Positive charged surface: 286.009  Negative charged surface: 271.592  Volume: 279.125
  Hydrophobic surface: 310.531  Hydrophilic surface: 247.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.