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PUBCHEM-ZINC05358188

 MMsINC code: MMs03247703
Type: Neutral
Formula: C14H16F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)N(NC=1CC(CC(=O)C=1)C)C
InChI:   InChI=1/C14H16F3N3O/c1-9-5-11(7-12(21)6-9)19-20(2)13-4-3-10(8-18-13)14(15,16)17/h3-4,7-9,19H,5-6H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.296 g/mol  logS: -2.4147  SlogP: 3.2356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0952886  Sterimol/B1: 2.86218  Sterimol/B2: 3.34223  Sterimol/B3: 5.26084
  Sterimol/B4: 5.61543  Sterimol/L: 15.2282 
 
 Surface and Volume Properties
  Accessible surface: 512.05  Positive charged surface: 298.096  Negative charged surface: 213.954  Volume: 263.125
  Hydrophobic surface: 310.009  Hydrophilic surface: 202.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.