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APOLLO-ZINC00062098

 MMsINC code: MMs00042288
Type: Neutral
Formula: C9H12F3N3
SMILES:   FC(F)(F)c1nc(nc(c1)C(C)(C)C)N
InChI:   InChI=1/C9H12F3N3/c1-8(2,3)5-4-6(9(10,11)12)15-7(13)14-5/h4H,1-3H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.21 g/mol  logS: -2.73853  SlogP: 2.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159068  Sterimol/B1: 2.21186  Sterimol/B2: 3.79659  Sterimol/B3: 4.89187
  Sterimol/B4: 5.52825  Sterimol/L: 10.7005 
 
 Surface and Volume Properties
  Accessible surface: 403.778  Positive charged surface: 219.668  Negative charged surface: 184.11  Volume: 188.25
  Hydrophobic surface: 145.778  Hydrophilic surface: 258
 
 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.