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APOLLO-ZINC00118910

 MMsINC code: MMs00042980
Type: Tautomer
Formula: C8H7F3N2
SMILES:   FC(F)(F)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.152 g/mol  logS: -2.89431  SlogP: 2.30097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210886  Sterimol/B1: 2.15408  Sterimol/B2: 2.45362  Sterimol/B3: 2.81682
  Sterimol/B4: 4.94027  Sterimol/L: 10.8182 
 
 Surface and Volume Properties
  Accessible surface: 338.718  Positive charged surface: 134.676  Negative charged surface: 204.041  Volume: 151.75
  Hydrophobic surface: 124.182  Hydrophilic surface: 214.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00042979
APOLLO-ZINC00118910