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PUBCHEM-ZINC05975615

 MMsINC code: MMs03471116
Type: Neutral
Formula: C17H16F2N2O3
SMILES:   Fc1cccc(F)c1/C(=N/NC(=O)COc1ccccc1OC)/C
InChI:   InChI=1/C17H16F2N2O3/c1-11(17-12(18)6-5-7-13(17)19)20-21-16(22)10-24-15-9-4-3-8-14(15)23-2/h3-9H,10H2,1-2H3,(H,21,22)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.322 g/mol  logS: -4.56147  SlogP: 2.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404954  Sterimol/B1: 2.35531  Sterimol/B2: 3.87473  Sterimol/B3: 3.88212
  Sterimol/B4: 7.75006  Sterimol/L: 15.213 
 
 Surface and Volume Properties
  Accessible surface: 597.193  Positive charged surface: 348.594  Negative charged surface: 248.6  Volume: 300.375
  Hydrophobic surface: 526.216  Hydrophilic surface: 70.977
 
 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.