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PUBCHEM-ZINC06388176

 MMsINC code: MMs03701150
Type: Neutral
Formula: C14H13ClN2O2
SMILES:   Clc1cc(N=Nc2ccc(OCC)cc2)c(O)cc1
InChI:   InChI=1/C14H13ClN2O2/c1-2-19-12-6-4-11(5-7-12)16-17-13-9-10(15)3-8-14(13)18/h3-9,18H,2H2,1H3/b17-16+

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Potential Energy
Epot(MMFF94)=65.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.723 g/mol  logS: -4.02761  SlogP: 4.8597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00638899  Sterimol/B1: 2.39529  Sterimol/B2: 2.4071  Sterimol/B3: 3.84556
  Sterimol/B4: 5.17372  Sterimol/L: 16.9708 
 
 Surface and Volume Properties
  Accessible surface: 524.772  Positive charged surface: 279.271  Negative charged surface: 245.501  Volume: 256
  Hydrophobic surface: 447.587  Hydrophilic surface: 77.185
 
 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.