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PUBCHEM-ZINC05448504

 MMsINC code: MMs03272882
Type: Neutral
Formula: C17H11BrN2O3
SMILES:   BrC=1C=CC2=NC(=O)C(Nc3cc(ccc3)\C=C\C(O)=O)=C2C=1
InChI:   InChI=1/C17H11BrN2O3/c18-11-5-6-14-13(9-11)16(17(23)20-14)19-12-3-1-2-10(8-12)4-7-15(21)22/h1-9H,(H,21,22)(H,19,20,23)/b7-4+

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Potential Energy
Epot(MMFF94)=96.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.19 g/mol  logS: -5.51935  SlogP: 3.3891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823469  Sterimol/B1: 2.47587  Sterimol/B2: 4.73857  Sterimol/B3: 4.94495
  Sterimol/B4: 7.79827  Sterimol/L: 15.9204 
 
 Surface and Volume Properties
  Accessible surface: 565.474  Positive charged surface: 236.315  Negative charged surface: 329.159  Volume: 298.25
  Hydrophobic surface: 373.278  Hydrophilic surface: 192.196
 
 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


MMs03272883
PUBCHEM-ZINC05448504