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CHEMDIV-ZINC06814428

 MMsINC code: MMs01040103
Type: Neutral
Formula: C15H20F3N3
SMILES:   FC(F)(F)c1nc(nc2c1CCCCC2)N1CCCCC1
InChI:   InChI=1/C15H20F3N3/c16-15(17,18)13-11-7-3-1-4-8-12(11)19-14(20-13)21-9-5-2-6-10-21/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.34 g/mol  logS: -4.38454  SlogP: 4.06604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578736  Sterimol/B1: 2.78193  Sterimol/B2: 3.32672  Sterimol/B3: 3.327
  Sterimol/B4: 6.32084  Sterimol/L: 14.173 
 
 Surface and Volume Properties
  Accessible surface: 499.77  Positive charged surface: 336.494  Negative charged surface: 163.276  Volume: 267.125
  Hydrophobic surface: 380.427  Hydrophilic surface: 119.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.