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PUBCHEM-ZINC06425948

 MMsINC code: MMs03725490
Type: Neutral
Formula: C17H21FN4O3
SMILES:   Fc1cc2c(nc1N1CCN(CC1)CC)N(C=C(C(O)=O)C2=O)CC
InChI:   InChI=1/C17H21FN4O3/c1-3-20-5-7-22(8-6-20)16-13(18)9-11-14(23)12(17(24)25)10-21(4-2)15(11)19-16/h9-10H,3-8H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.378 g/mol  logS: -2.33196  SlogP: 1.3537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408634  Sterimol/B1: 2.42033  Sterimol/B2: 2.47578  Sterimol/B3: 4.32743
  Sterimol/B4: 7.9518  Sterimol/L: 17.9151 
 
 Surface and Volume Properties
  Accessible surface: 575.893  Positive charged surface: 408.025  Negative charged surface: 167.868  Volume: 316.75
  Hydrophobic surface: 369.552  Hydrophilic surface: 206.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.