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PUBCHEM-ZINC00610354

 MMsINC code: MMs02712313
Type: Neutral
Formula: C11H8F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)Nc1nccnc1
InChI:   InChI=1/C11H8F2N4O/c12-7-1-2-9(8(13)5-7)16-11(18)17-10-6-14-3-4-15-10/h1-6H,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.208 g/mol  logS: -1.63699  SlogP: 2.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012759  Sterimol/B1: 2.17254  Sterimol/B2: 2.5301  Sterimol/B3: 2.87533
  Sterimol/B4: 5.47861  Sterimol/L: 14.592 
 
 Surface and Volume Properties
  Accessible surface: 433.413  Positive charged surface: 280.031  Negative charged surface: 153.382  Volume: 207.625
  Hydrophobic surface: 343.088  Hydrophilic surface: 90.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.