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PUBCHEM-ZINC03108431

MMsINC code: MMs02995234

Type: Neutral
Formula: C22H14FN3O
SMILES:   Fc1cc(\N=C/2\Oc3c(C=C\2c2[nH]c4c(n2)cccc4)cccc3)ccc1
InChI:   InChI=1/C22H14FN3O/c23-15-7-5-8-16(13-15)24-22-17(12-14-6-1-4-11-20(14)27-22)21-25-18-9-2-3-10-19(18)26-21/h1-13H,(H,25,26)/b24-22-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.372 g/mol  logS: -7.01362  SlogP: 5.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458101  Sterimol/B1: 2.4661  Sterimol/B2: 3.32822  Sterimol/B3: 4.03475
  Sterimol/B4: 10.3467  Sterimol/L: 15.5162 
 
 Surface and Volume Properties
  Accessible surface: 611.312  Positive charged surface: 324.064  Negative charged surface: 287.249  Volume: 329.875
  Hydrophobic surface: 569.489  Hydrophilic surface: 41.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.