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APOLLO-ZINC00161803

 MMsINC code: MMs00046379
Type: Neutral
Formula: C11H7F3N2O2
SMILES:   FC(F)(F)c1nn(cc1)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H7F3N2O2/c12-11(13,14)9-5-6-16(15-9)8-3-1-7(2-4-8)10(17)18/h1-6H,(H,17,18)

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Potential Energy
Epot(MMFF94)=71.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.183 g/mol  logS: -2.71766  SlogP: 2.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891743  Sterimol/B1: 2.15479  Sterimol/B2: 2.48502  Sterimol/B3: 2.81603
  Sterimol/B4: 5.31977  Sterimol/L: 14.6008 
 
 Surface and Volume Properties
  Accessible surface: 426.323  Positive charged surface: 156.578  Negative charged surface: 269.745  Volume: 201.375
  Hydrophobic surface: 192.681  Hydrophilic surface: 233.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00046380
APOLLO-ZINC00161803