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CHEMBRIDGE-ZINC04867719

 MMsINC code: MMs00806009
Type: Neutral
Formula: C21H14FN3O2
SMILES:   Fc1ccc(NC(=O)c2cc(ccc2)-c2oc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C21H14FN3O2/c22-17-9-11-18(12-10-17)23-19(26)15-7-4-8-16(13-15)21-25-24-20(27-21)14-5-2-1-3-6-14/h1-13H,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.36 g/mol  logS: -8.30254  SlogP: 4.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00534312  Sterimol/B1: 2.68232  Sterimol/B2: 2.78173  Sterimol/B3: 4.03765
  Sterimol/B4: 5.68656  Sterimol/L: 21.3548 
 
 Surface and Volume Properties
  Accessible surface: 620.704  Positive charged surface: 301.746  Negative charged surface: 318.958  Volume: 326.5
  Hydrophobic surface: 518.694  Hydrophilic surface: 102.01
 
 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.