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ASINEX-ZINC00334871

 MMsINC code: MMs00120143
Type: Neutral
Formula: C11H7F6N3O2
SMILES:   FC(F)(F)C1(O)N(N=C(C1)C(F)(F)F)C(=O)c1cccnc1
InChI:   InChI=1/C11H7F6N3O2/c12-10(13,14)7-4-9(22,11(15,16)17)20(19-7)8(21)6-2-1-3-18-5-6/h1-3,5,22H,4H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.184 g/mol  logS: -2.75508  SlogP: 2.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08196  Sterimol/B1: 3.3835  Sterimol/B2: 3.49917  Sterimol/B3: 3.7761
  Sterimol/B4: 5.81987  Sterimol/L: 11.8684 
 
 Surface and Volume Properties
  Accessible surface: 449.614  Positive charged surface: 180.263  Negative charged surface: 269.35  Volume: 225.5
  Hydrophobic surface: 178.555  Hydrophilic surface: 271.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.