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CHEMSTAR-ZINC04525795

 MMsINC code: MMs01115171
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C(\C)/c1ccc(O)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-10(11-3-6-13(20)7-4-11)18-19-16(21)12-5-8-15(22-2)14(17)9-12/h3-9,20H,1-2H3,(H,19,21)/b18-10+

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Potential Energy
Epot(MMFF94)=106.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.62313  SlogP: 3.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00462072  Sterimol/B1: 2.41546  Sterimol/B2: 2.50636  Sterimol/B3: 3.32034
  Sterimol/B4: 6.18751  Sterimol/L: 19.2433 
 
 Surface and Volume Properties
  Accessible surface: 578.107  Positive charged surface: 303.636  Negative charged surface: 274.47  Volume: 302.875
  Hydrophobic surface: 466.552  Hydrophilic surface: 111.555
 
 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.