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PUBCHEM-ZINC04018767

 MMsINC code: MMs03087307
Type: Neutral
Formula: C17H14Cl2N2O2
SMILES:   Clc1cccc(Cl)c1C1N(N=C(C1)c1ccc(O)cc1)C(=O)C
InChI:   InChI=1/C17H14Cl2N2O2/c1-10(22)21-16(17-13(18)3-2-4-14(17)19)9-15(20-21)11-5-7-12(23)8-6-11/h2-8,16,23H,9H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.217 g/mol  logS: -4.87571  SlogP: 4.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122362  Sterimol/B1: 2.21699  Sterimol/B2: 4.40937  Sterimol/B3: 4.67531
  Sterimol/B4: 7.79936  Sterimol/L: 14.9475 
 
 Surface and Volume Properties
  Accessible surface: 544.421  Positive charged surface: 269.315  Negative charged surface: 275.106  Volume: 303.25
  Hydrophobic surface: 455.297  Hydrophilic surface: 89.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.