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PUBCHEM-ZINC06093236

 MMsINC code: MMs03539462
Type: Neutral
Formula: C16H12Cl2FN3O
SMILES:   Clc1cc(Cl)ccc1C(O)(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C16H12Cl2FN3O/c17-12-3-6-14(15(18)7-12)16(23,8-22-10-20-9-21-22)11-1-4-13(19)5-2-11/h1-7,9-10,23H,8H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=95.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.196 g/mol  logS: -4.97421  SlogP: 4.238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210301  Sterimol/B1: 2.45195  Sterimol/B2: 4.41598  Sterimol/B3: 5.34487
  Sterimol/B4: 6.28706  Sterimol/L: 13.9993 
 
 Surface and Volume Properties
  Accessible surface: 515.042  Positive charged surface: 249.316  Negative charged surface: 265.726  Volume: 294.625
  Hydrophobic surface: 432.789  Hydrophilic surface: 82.253
 
 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.