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PUBCHEM-ZINC01352750

MMsINC code: MMs02798693

Type: Neutral
Formula: C16H16FN3O2
SMILES:   Fc1ccccc1C(=O)Nc1ncc(NC(=O)CCC)cc1
InChI:   InChI=1/C16H16FN3O2/c1-2-5-15(21)19-11-8-9-14(18-10-11)20-16(22)12-6-3-4-7-13(12)17/h3-4,6-10H,2,5H2,1H3,(H,19,21)(H,18,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.321 g/mol  logS: -3.62941  SlogP: 3.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140131  Sterimol/B1: 2.4894  Sterimol/B2: 3.34556  Sterimol/B3: 3.70642
  Sterimol/B4: 4.22883  Sterimol/L: 19.6718 
 
 Surface and Volume Properties
  Accessible surface: 558.025  Positive charged surface: 357.155  Negative charged surface: 200.871  Volume: 280.5
  Hydrophobic surface: 438.664  Hydrophilic surface: 119.361
 
 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.