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CHEMBRIDGE-ZINC04318639

 MMsINC code: MMs00768203
Type: Neutral
Formula: C15H13FN2O3
SMILES:   Fc1ccc(cc1)C(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C15H13FN2O3/c1-20-13-8-4-10(5-9-13)14(17)18-21-15(19)11-2-6-12(16)7-3-11/h2-9H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.42 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: 0.00230186  Sterimol/B1: 2.37444  Sterimol/B2: 2.37468  Sterimol/B3: 2.70674
  Sterimol/B4: 5.81276  Sterimol/L: 18.3835 
 
 Surface and Volume Properties
  Accessible surface: 529.207  Positive charged surface: 301.346  Negative charged surface: 227.861  Volume: 261.5
  Hydrophobic surface: 415.929  Hydrophilic surface: 113.278
 
 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.