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ASINEX-ZINC01229569

 MMsINC code: MMs00233308
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C16H15BrN2O3/c1-21-14-8-5-12(15(9-14)22-2)10-18-19-16(20)11-3-6-13(17)7-4-11/h3-10H,1-2H3,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=110.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.7293  SlogP: 3.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406512  Sterimol/B1: 2.37568  Sterimol/B2: 2.37622  Sterimol/B3: 3.45613
  Sterimol/B4: 5.90847  Sterimol/L: 20.1919 
 
 Surface and Volume Properties
  Accessible surface: 584.149  Positive charged surface: 348.358  Negative charged surface: 235.79  Volume: 305.625
  Hydrophobic surface: 505.001  Hydrophilic surface: 79.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.