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ASINEX-ZINC00829442

 MMsINC code: MMs00184800
Type: Neutral
Formula: C19H17BrN2O
SMILES:   Brc1ccc(-n2c(C)c(cc2C)\C=N\c2ccc(O)cc2)cc1
InChI:   InChI=1/C19H17BrN2O/c1-13-11-15(12-21-17-5-9-19(23)10-6-17)14(2)22(13)18-7-3-16(20)4-8-18/h3-12,23H,1-2H3/b21-12+

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Potential Energy
Epot(MMFF94)=83.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.262 g/mol  logS: -4.82593  SlogP: 5.31284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441244  Sterimol/B1: 2.27021  Sterimol/B2: 2.49032  Sterimol/B3: 4.20687
  Sterimol/B4: 7.6129  Sterimol/L: 18.7139 
 
 Surface and Volume Properties
  Accessible surface: 603.064  Positive charged surface: 307.851  Negative charged surface: 295.213  Volume: 326.5
  Hydrophobic surface: 528.54  Hydrophilic surface: 74.524
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.