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ASINEX-ZINC00090236

 MMsINC code: MMs00073195
Type: Neutral
Formula: C17H14BrNO2
SMILES:   Brc1ccc(-n2c3c(cc(O)cc3)c(C(=O)C)c2C)cc1
InChI:   InChI=1/C17H14BrNO2/c1-10-17(11(2)20)15-9-14(21)7-8-16(15)19(10)13-5-3-12(18)4-6-13/h3-9,21H,1-2H3

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Potential Energy
Epot(MMFF94)=86.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.208 g/mol  logS: -4.74675  SlogP: 4.60962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736467  Sterimol/B1: 2.4078  Sterimol/B2: 3.21656  Sterimol/B3: 3.57111
  Sterimol/B4: 8.28732  Sterimol/L: 14.6993 
 
 Surface and Volume Properties
  Accessible surface: 527.163  Positive charged surface: 243.919  Negative charged surface: 277.709  Volume: 289.375
  Hydrophobic surface: 438.377  Hydrophilic surface: 88.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.