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KEYORGANICS-ZINC01396895

 MMsINC code: MMs02103737
Type: Neutral
Formula: C5H2F3N3
SMILES:   FC(F)(F)c1n[nH]cc1C#N
InChI:   InChI=1/C5H2F3N3/c6-5(7,8)4-3(1-9)2-10-11-4/h2H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.086 g/mol  logS: -1.38132  SlogP: 1.61168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06515  Sterimol/B1: 2.15423  Sterimol/B2: 2.81692  Sterimol/B3: 3.73869
  Sterimol/B4: 4.77677  Sterimol/L: 7.96897 
 
 Surface and Volume Properties
  Accessible surface: 294.194  Positive charged surface: 100.571  Negative charged surface: 193.623  Volume: 114.375
  Hydrophobic surface: 31.9523  Hydrophilic surface: 262.2417
 
 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: no related molecules available.