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IBS-ZINC02429141

MMsINC code: MMs01861165

Type: Neutral
Formula: C21H16FN3O2
SMILES:   Fc1ccccc1-c1onc(n1)-c1ccc(nc1OC)-c1ccc(cc1)C
InChI:   InChI=1/C21H16FN3O2/c1-13-7-9-14(10-8-13)18-12-11-16(20(23-18)26-2)19-24-21(27-25-19)15-5-3-4-6-17(15)22/h3-12H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.376 g/mol  logS: -8.30515  SlogP: 4.92172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00276219  Sterimol/B1: 2.37985  Sterimol/B2: 2.51222  Sterimol/B3: 3.61848
  Sterimol/B4: 7.12821  Sterimol/L: 20.3723 
 
 Surface and Volume Properties
  Accessible surface: 629.144  Positive charged surface: 358.475  Negative charged surface: 265.359  Volume: 336.75
  Hydrophobic surface: 562.077  Hydrophilic surface: 67.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.