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ENAMINE-ZINC06609268

 MMsINC code: MMs01685970
Type: Neutral
Formula: C17H17F3N4O2
SMILES:   FC(F)(F)c1nc2c(n1CC(=O)Nc1onc(c1)C(C)(C)C)cccc2
InChI:   InChI=1/C17H17F3N4O2/c1-16(2,3)12-8-14(26-23-12)22-13(25)9-24-11-7-5-4-6-10(11)21-15(24)17(18,19)20/h4-8H,9H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.343 g/mol  logS: -4.4597  SlogP: 4.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684184  Sterimol/B1: 3.16634  Sterimol/B2: 3.50569  Sterimol/B3: 4.20843
  Sterimol/B4: 7.01417  Sterimol/L: 16.5161 
 
 Surface and Volume Properties
  Accessible surface: 594.313  Positive charged surface: 308.016  Negative charged surface: 286.297  Volume: 313.375
  Hydrophobic surface: 354.974  Hydrophilic surface: 239.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.