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PUBCHEM-ZINC00484485

 MMsINC code: MMs02691455
Type: Neutral
Formula: C11H9F2N3O
SMILES:   Fc1cc(NC(=O)c2cn(nc2)C)ccc1F
InChI:   InChI=1/C11H9F2N3O/c1-16-6-7(5-14-16)11(17)15-8-2-3-9(12)10(13)4-8/h2-6H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.209 g/mol  logS: -2.27488  SlogP: 2.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172013  Sterimol/B1: 2.31788  Sterimol/B2: 2.70821  Sterimol/B3: 3.74109
  Sterimol/B4: 4.13032  Sterimol/L: 14.8972 
 
 Surface and Volume Properties
  Accessible surface: 433.48  Positive charged surface: 251.454  Negative charged surface: 182.027  Volume: 203.125
  Hydrophobic surface: 352.578  Hydrophilic surface: 80.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.