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ASINEX-ZINC04546072

 MMsINC code: MMs00351304
Type: Neutral
Formula: C8H10FN3O4
SMILES:   FC1=CN(CC(=O)NCCO)C(=O)NC1=O
InChI:   InChI=1/C8H10FN3O4/c9-5-3-12(8(16)11-7(5)15)4-6(14)10-1-2-13/h3,13H,1-2,4H2,(H,10,14)(H,11,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.183 g/mol  logS: -0.66633  SlogP: -1.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711809  Sterimol/B1: 2.65017  Sterimol/B2: 3.06343  Sterimol/B3: 3.21117
  Sterimol/B4: 5.13625  Sterimol/L: 13.9118 
 
 Surface and Volume Properties
  Accessible surface: 414.968  Positive charged surface: 265.513  Negative charged surface: 149.455  Volume: 187
  Hydrophobic surface: 199.663  Hydrophilic surface: 215.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.