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CHEMBRIDGE-ZINC04191405

 MMsINC code: MMs00765453
Type: Neutral
Formula: C15H13FN2O3
SMILES:   Fc1ccccc1C(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C15H13FN2O3/c1-20-11-8-6-10(7-9-11)14(17)18-21-15(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.278 g/mol  logS: -4.27359  SlogP: 2.3116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00232018  Sterimol/B1: 2.37483  Sterimol/B2: 2.37527  Sterimol/B3: 2.95233
  Sterimol/B4: 5.82324  Sterimol/L: 18.102 
 
 Surface and Volume Properties
  Accessible surface: 524.21  Positive charged surface: 304.731  Negative charged surface: 219.48  Volume: 261.375
  Hydrophobic surface: 413.821  Hydrophilic surface: 110.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.