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NCID-ZINC00089416

 MMsINC code: MMs02213389
Type: Tautomer
Formula: C8H7F3N2
SMILES:   FC(F)(F)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C8H7F3N2/c9-8(10,11)6-3-1-2-5(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)=38.0982 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: 0.024367  Sterimol/B1: 2.15436  Sterimol/B2: 2.56449  Sterimol/B3: 2.81633
  Sterimol/B4: 5.96535  Sterimol/L: 10.809 
 
 Surface and Volume Properties
  Accessible surface: 338.514  Positive charged surface: 133.255  Negative charged surface: 205.259  Volume: 152
  Hydrophobic surface: 124.063  Hydrophilic surface: 214.451
 
 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:


MMs02213388
NCID-ZINC00089416