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PUBCHEM-ZINC02782144

 MMsINC code: MMs02924712
Type: Neutral
Formula: C17H16F5N3O
SMILES:   Fc1c(Cn2nc(NC(=O)C3CCCCC3)cc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C17H16F5N3O/c18-12-10(13(19)15(21)16(22)14(12)20)8-25-7-6-11(24-25)23-17(26)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.325 g/mol  logS: -5.3256  SlogP: 4.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609316  Sterimol/B1: 2.6383  Sterimol/B2: 3.96879  Sterimol/B3: 4.1461
  Sterimol/B4: 7.18738  Sterimol/L: 15.7022 
 
 Surface and Volume Properties
  Accessible surface: 578.977  Positive charged surface: 330.482  Negative charged surface: 248.495  Volume: 304.375
  Hydrophobic surface: 497.22  Hydrophilic surface: 81.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.