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ASINEX-ZINC04968206

 MMsINC code: MMs00417074
Type: Neutral
Formula: C15H16FN3O3
SMILES:   Fc1ccccc1C1=NN(CC(=O)NCCOC)C(=O)C=C1
InChI:   InChI=1/C15H16FN3O3/c1-22-9-8-17-14(20)10-19-15(21)7-6-13(18-19)11-4-2-3-5-12(11)16/h2-7H,8-10H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.309 g/mol  logS: -3.22791  SlogP: 0.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352232  Sterimol/B1: 2.84021  Sterimol/B2: 3.68445  Sterimol/B3: 4.6836
  Sterimol/B4: 5.85353  Sterimol/L: 17.6427 
 
 Surface and Volume Properties
  Accessible surface: 547.027  Positive charged surface: 367.428  Negative charged surface: 179.599  Volume: 277.25
  Hydrophobic surface: 443.886  Hydrophilic surface: 103.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.