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OAKWOOD-ZINC02512482

 MMsINC code: MMs02544100
Type: Neutral
Formula: C6H9F3N2O
SMILES:   FC(F)(F)C(=O)NC1CCNC1
InChI:   InChI=1/C6H9F3N2O/c7-6(8,9)5(12)11-4-1-2-10-3-4/h4,10H,1-3H2,(H,11,12)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.145 g/mol  logS: -0.96365  SlogP: 0.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115383  Sterimol/B1: 2.15806  Sterimol/B2: 2.9502  Sterimol/B3: 3.22921
  Sterimol/B4: 4.76677  Sterimol/L: 10.8556 
 
 Surface and Volume Properties
  Accessible surface: 340.096  Positive charged surface: 190.246  Negative charged surface: 149.85  Volume: 145
  Hydrophobic surface: 151.257  Hydrophilic surface: 188.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02544101
OAKWOOD-ZINC02512482