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ASINEX-ZINC00375141

 MMsINC code: MMs00126083
Type: Neutral
Formula: C9H7F4N3O2
SMILES:   FC(F)C(=O)Nc1nc(NC(=O)C(F)F)ccc1
InChI:   InChI=1/C9H7F4N3O2/c10-6(11)8(17)15-4-2-1-3-5(14-4)16-9(18)7(12)13/h1-3,6-7H,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.166 g/mol  logS: -2.20966  SlogP: 2.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023498  Sterimol/B1: 2.31648  Sterimol/B2: 2.5653  Sterimol/B3: 2.70288
  Sterimol/B4: 7.80936  Sterimol/L: 11.7941 
 
 Surface and Volume Properties
  Accessible surface: 425.184  Positive charged surface: 200.467  Negative charged surface: 224.717  Volume: 194.5
  Hydrophobic surface: 156.27  Hydrophilic surface: 268.914
 
 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.