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CHEMSTAR-ZINC04544327

 MMsINC code: MMs01116068
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-22-13-5-2-11(3-6-13)9-16(21)19-18-10-12-4-7-15(20)14(17)8-12/h2-8,10,20H,9H2,1H3,(H,19,21)/b18-10+

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Potential Energy
Epot(MMFF94)=95.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.37844  SlogP: 2.85607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357936  Sterimol/B1: 2.91808  Sterimol/B2: 4.11148  Sterimol/B3: 4.58274
  Sterimol/B4: 5.87984  Sterimol/L: 18.6739 
 
 Surface and Volume Properties
  Accessible surface: 602.905  Positive charged surface: 349.788  Negative charged surface: 253.117  Volume: 301.5
  Hydrophobic surface: 472.546  Hydrophilic surface: 130.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.