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KEYORGANICS-ZINC01391144

 MMsINC code: MMs02099722
Type: Neutral
Formula: C13H9ClF3N3O2
SMILES:   Clc1n(nc(C(F)(F)F)c1\C=N\OC(=O)c1ccccc1)C
InChI:   InChI=1/C13H9ClF3N3O2/c1-20-11(14)9(10(19-20)13(15,16)17)7-18-22-12(21)8-5-3-2-4-6-8/h2-7H,1H3/b18-7+

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Potential Energy
Epot(MMFF94)=113.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.681 g/mol  logS: -4.26729  SlogP: 3.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077474  Sterimol/B1: 2.38223  Sterimol/B2: 2.51303  Sterimol/B3: 2.81371
  Sterimol/B4: 6.73395  Sterimol/L: 16.2341 
 
 Surface and Volume Properties
  Accessible surface: 526.338  Positive charged surface: 238.486  Negative charged surface: 287.852  Volume: 260.125
  Hydrophobic surface: 352.764  Hydrophilic surface: 173.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.