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APOLLO-ZINC02152021

 MMsINC code: MMs00050590
Type: Neutral
Formula: C14H8Cl3FN2O2
SMILES:   ClC(C(=O)Nc1cccnc1Oc1ccc(F)cc1)=C(Cl)Cl
InChI:   InChI=1/C14H8Cl3FN2O2/c15-11(12(16)17)13(21)20-10-2-1-7-19-14(10)22-9-5-3-8(18)4-6-9/h1-7H,(H,20,21)

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Potential Energy
Epot(MMFF94)=92.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.587 g/mol  logS: -5.7065  SlogP: 5.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671191  Sterimol/B1: 2.48292  Sterimol/B2: 3.3805  Sterimol/B3: 3.68956
  Sterimol/B4: 8.15701  Sterimol/L: 16.1409 
 
 Surface and Volume Properties
  Accessible surface: 550.069  Positive charged surface: 224.532  Negative charged surface: 325.537  Volume: 279.375
  Hydrophobic surface: 509.63  Hydrophilic surface: 40.439
 
 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.