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PUBCHEM-ZINC00566592

 MMsINC code: MMs02705092
Type: Neutral
Formula: C19H17ClN2O
SMILES:   Clc1ccc(-n2c(C)c(cc2C)\C=N\c2cc(O)ccc2)cc1
InChI:   InChI=1/C19H17ClN2O/c1-13-10-15(12-21-17-4-3-5-19(23)11-17)14(2)22(13)18-8-6-16(20)7-9-18/h3-12,23H,1-2H3/b21-12+

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Potential Energy
Epot(MMFF94)=82.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.811 g/mol  logS: -4.46983  SlogP: 5.20374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499673  Sterimol/B1: 2.22769  Sterimol/B2: 2.24034  Sterimol/B3: 4.31979
  Sterimol/B4: 7.38553  Sterimol/L: 17.8632 
 
 Surface and Volume Properties
  Accessible surface: 585.886  Positive charged surface: 312.1  Negative charged surface: 273.786  Volume: 316.5
  Hydrophobic surface: 512.029  Hydrophilic surface: 73.857
 
 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.