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ASINEX-ZINC00037808

 MMsINC code: MMs00061990
Type: Neutral
Formula: C10H7F3N2O2
SMILES:   FC(F)(F)c1nc2c(n1CC(O)=O)cccc2
InChI:   InChI=1/C10H7F3N2O2/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17/h1-4H,5H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=37.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.172 g/mol  logS: -2.5828  SlogP: 2.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090158  Sterimol/B1: 3.0483  Sterimol/B2: 3.16083  Sterimol/B3: 4.10098
  Sterimol/B4: 5.09973  Sterimol/L: 11.0067 
 
 Surface and Volume Properties
  Accessible surface: 398.704  Positive charged surface: 171.876  Negative charged surface: 226.828  Volume: 189.375
  Hydrophobic surface: 193.084  Hydrophilic surface: 205.62
 
 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


MMs00061991
ASINEX-ZINC00037808