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PUBCHEM-ZINC06493766

 MMsINC code: MMs03766797
Type: Neutral
Formula: C17H14FN3O
SMILES:   Fc1ccc(cc1)-c1[nH]nc(NC(=O)c2ccc(cc2)C)c1
InChI:   InChI=1/C17H14FN3O/c1-11-2-4-13(5-3-11)17(22)19-16-10-15(20-21-16)12-6-8-14(18)9-7-12/h2-10H,1H3,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.317 g/mol  logS: -5.26625  SlogP: 3.77652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00200358  Sterimol/B1: 2.10152  Sterimol/B2: 2.51203  Sterimol/B3: 4.071
  Sterimol/B4: 4.9367  Sterimol/L: 18.1524 
 
 Surface and Volume Properties
  Accessible surface: 539.741  Positive charged surface: 272.735  Negative charged surface: 267.006  Volume: 278
  Hydrophobic surface: 424.119  Hydrophilic surface: 115.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.