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ENAMINE-ZINC03394893

 MMsINC code: MMs01416194
Type: Tautomer
Formula: C17H13FN2O3
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(O)=O)cc1
InChI:   InChI=1/C17H13FN2O3/c1-23-14-4-2-3-11(9-14)16-15(17(21)22)10-20(19-16)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -4.24873  SlogP: 3.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019213  Sterimol/B1: 2.0181  Sterimol/B2: 2.70912  Sterimol/B3: 3.47902
  Sterimol/B4: 8.694  Sterimol/L: 15.8898 
 
 Surface and Volume Properties
  Accessible surface: 542.098  Positive charged surface: 298.359  Negative charged surface: 243.739  Volume: 280
  Hydrophobic surface: 417.062  Hydrophilic surface: 125.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01416193
ENAMINE-ZINC03394893