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PUBCHEM-ZINC02786484

 MMsINC code: MMs02926130
Type: Neutral
Formula: C18H11F2N3O
SMILES:   Fc1cccc(F)c1-c1oc(nn1)-c1nc2c(cc(cc2)C)cc1
InChI:   InChI=1/C18H11F2N3O/c1-10-5-7-14-11(9-10)6-8-15(21-14)17-22-23-18(24-17)16-12(19)3-2-4-13(16)20/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.302 g/mol  logS: -7.65879  SlogP: 4.53842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00205977  Sterimol/B1: 2.10262  Sterimol/B2: 2.51199  Sterimol/B3: 3.65391
  Sterimol/B4: 5.54566  Sterimol/L: 17.8416 
 
 Surface and Volume Properties
  Accessible surface: 551.674  Positive charged surface: 277.598  Negative charged surface: 268.766  Volume: 284
  Hydrophobic surface: 464.03  Hydrophilic surface: 87.644
 
 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.