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CHEMBLOCK-ZINC00039502

 MMsINC code: MMs00488026
Type: Neutral
Formula: C6H6F3N3
SMILES:   FC(F)(F)c1nc(nc(c1)C)N
InChI:   InChI=1/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.85445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.129 g/mol  logS: -2.13322  SlogP: 1.69752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598134  Sterimol/B1: 2.51204  Sterimol/B2: 2.56911  Sterimol/B3: 2.81579
  Sterimol/B4: 6.10191  Sterimol/L: 9.7026 
 
 Surface and Volume Properties
  Accessible surface: 334.356  Positive charged surface: 163.208  Negative charged surface: 171.147  Volume: 134.25
  Hydrophobic surface: 122.316  Hydrophilic surface: 212.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.