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PUBCHEM-ZINC05514822

 MMsINC code: MMs03294238
Type: Neutral
Formula: C14H10BrNO3
SMILES:   Brc1cc(\C=N\c2ccccc2C(O)=O)c(O)cc1
InChI:   InChI=1/C14H10BrNO3/c15-10-5-6-13(17)9(7-10)8-16-12-4-2-1-3-11(12)14(18)19/h1-8,17H,(H,18,19)/b16-8+

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Potential Energy
Epot(MMFF94)=71.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.142 g/mol  logS: -4.00746  SlogP: 3.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591086  Sterimol/B1: 3.18633  Sterimol/B2: 3.39796  Sterimol/B3: 3.75392
  Sterimol/B4: 6.13901  Sterimol/L: 14.6321 
 
 Surface and Volume Properties
  Accessible surface: 495.695  Positive charged surface: 246.646  Negative charged surface: 249.049  Volume: 254.5
  Hydrophobic surface: 371.052  Hydrophilic surface: 124.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03294239
PUBCHEM-ZINC05514822