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MAYBRIDGE-ZINC04365217

 MMsINC code: MMs02171454
Type: Neutral
Formula: C9H8F2N2O2
SMILES:   Fc1cc(F)ccc1/C(=N/OC(=O)C)/N
InChI:   InChI=1/C9H8F2N2O2/c1-5(14)15-13-9(12)7-3-2-6(10)4-8(7)11/h2-4H,1H3,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.171 g/mol  logS: -2.75765  SlogP: 1.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684331  Sterimol/B1: 2.37484  Sterimol/B2: 2.37527  Sterimol/B3: 3.89809
  Sterimol/B4: 4.25913  Sterimol/L: 13.4583 
 
 Surface and Volume Properties
  Accessible surface: 391.97  Positive charged surface: 212.718  Negative charged surface: 179.251  Volume: 177.25
  Hydrophobic surface: 283.908  Hydrophilic surface: 108.062
 
 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.