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AURORAFEINCHEMIE-ZINC06665491

 MMsINC code: MMs00477872
Type: Neutral
Formula: C13H14F3N3O2
SMILES:   FC(F)(F)C1=CC(=O)N(c2c1cc(N)c(NCCO)c2)C
InChI:   InChI=1/C13H14F3N3O2/c1-19-11-6-10(18-2-3-20)9(17)4-7(11)8(5-12(19)21)13(14,15)16/h4-6,18,20H,2-3,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.268 g/mol  logS: -2.51658  SlogP: 2.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274353  Sterimol/B1: 2.25453  Sterimol/B2: 2.6033  Sterimol/B3: 2.80619
  Sterimol/B4: 8.26591  Sterimol/L: 14.1306 
 
 Surface and Volume Properties
  Accessible surface: 484.111  Positive charged surface: 297.546  Negative charged surface: 186.566  Volume: 246.75
  Hydrophobic surface: 231.558  Hydrophilic surface: 252.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.