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ASINEX-ZINC00830889

 MMsINC code: MMs00185300
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1cccc(CC=C)c1O
InChI:   InChI=1/C17H15BrN2O2/c1-2-5-12-6-3-8-14(16(12)21)11-19-20-17(22)13-7-4-9-15(18)10-13/h2-4,6-11,21H,1,5H2,(H,20,22)/b19-11+

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Potential Energy
Epot(MMFF94)=94.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -5.42475  SlogP: 3.64707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191149  Sterimol/B1: 2.097  Sterimol/B2: 2.41657  Sterimol/B3: 3.79519
  Sterimol/B4: 7.31322  Sterimol/L: 17.5384 
 
 Surface and Volume Properties
  Accessible surface: 591.198  Positive charged surface: 299.626  Negative charged surface: 291.573  Volume: 307.75
  Hydrophobic surface: 447.307  Hydrophilic surface: 143.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.