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PUBCHEM-ZINC02786752

 MMsINC code: MMs02926245
Type: Neutral
Formula: C18H11F2N3O
SMILES:   Fc1ccc(F)cc1-c1oc(nn1)-c1nc2c(cc(cc2)C)cc1
InChI:   InChI=1/C18H11F2N3O/c1-10-2-6-15-11(8-10)3-7-16(21-15)18-23-22-17(24-18)13-9-12(19)4-5-14(13)20/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6317 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: 0.00205035  Sterimol/B1: 2.10305  Sterimol/B2: 2.51208  Sterimol/B3: 3.65151
  Sterimol/B4: 5.54784  Sterimol/L: 18.0091 
 
 Surface and Volume Properties
  Accessible surface: 551.707  Positive charged surface: 269.097  Negative charged surface: 277.299  Volume: 283.875
  Hydrophobic surface: 461.46  Hydrophilic surface: 90.247
 
 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.