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PUBCHEM-ZINC00922354

 MMsINC code: MMs02743088
Type: Neutral
Formula: C15H11F2N5O
SMILES:   Fc1ccccc1-c1nn(nn1)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C15H11F2N5O/c16-10-5-7-11(8-6-10)18-14(23)9-22-20-15(19-21-22)12-3-1-2-4-13(12)17/h1-8H,9H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.283 g/mol  logS: -4.50152  SlogP: 2.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498034  Sterimol/B1: 2.41941  Sterimol/B2: 3.41943  Sterimol/B3: 5.07849
  Sterimol/B4: 5.67099  Sterimol/L: 17.3104 
 
 Surface and Volume Properties
  Accessible surface: 541.412  Positive charged surface: 272.68  Negative charged surface: 268.732  Volume: 268.25
  Hydrophobic surface: 440.363  Hydrophilic surface: 101.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.