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ENAMINE-ZINC06605370

 MMsINC code: MMs01684716
Type: Neutral
Formula: C13H16F3N5O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)CNC(=O)N
InChI:   InChI=1/C13H16F3N5O2/c14-13(15,16)9-1-2-10(18-7-9)20-3-5-21(6-4-20)11(22)8-19-12(17)23/h1-2,7H,3-6,8H2,(H3,17,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.298 g/mol  logS: -1.75716  SlogP: 0.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566926  Sterimol/B1: 2.63043  Sterimol/B2: 3.39465  Sterimol/B3: 4.12583
  Sterimol/B4: 5.45024  Sterimol/L: 17.9317 
 
 Surface and Volume Properties
  Accessible surface: 540.451  Positive charged surface: 338.09  Negative charged surface: 202.361  Volume: 273.25
  Hydrophobic surface: 247.677  Hydrophilic surface: 292.774
 
 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.