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KEYORGANICS-ZINC01381762

MMsINC code: MMs02093870

Type: Neutral
Formula: C16H11F2N3O2
SMILES:   Fc1cc(F)ccc1Oc1nc(ncc1OC)-c1ncccc1
InChI:   InChI=1/C16H11F2N3O2/c1-22-14-9-20-15(12-4-2-3-7-19-12)21-16(14)23-13-6-5-10(17)8-11(13)18/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.279 g/mol  logS: -4.41837  SlogP: 3.6177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983919  Sterimol/B1: 2.28484  Sterimol/B2: 3.66191  Sterimol/B3: 3.89416
  Sterimol/B4: 9.88752  Sterimol/L: 13.9886 
 
 Surface and Volume Properties
  Accessible surface: 537.103  Positive charged surface: 343.25  Negative charged surface: 193.853  Volume: 272.75
  Hydrophobic surface: 494.117  Hydrophilic surface: 42.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.