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MAYBRIDGE-ZINC00089592

 MMsINC code: MMs02130016
Type: Neutral
Formula: C11H12F3N3O2
SMILES:   FC(F)(F)c1nc(nc(OC(=O)N(C)C)c1)C1CC1
InChI:   InChI=1/C11H12F3N3O2/c1-17(2)10(18)19-8-5-7(11(12,13)14)15-9(16-8)6-3-4-6/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.23 g/mol  logS: -2.18365  SlogP: 2.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488763  Sterimol/B1: 2.75572  Sterimol/B2: 3.20737  Sterimol/B3: 4.40702
  Sterimol/B4: 6.37235  Sterimol/L: 12.7024 
 
 Surface and Volume Properties
  Accessible surface: 480.723  Positive charged surface: 300.317  Negative charged surface: 180.406  Volume: 229.125
  Hydrophobic surface: 282.265  Hydrophilic surface: 198.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.