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ENAMINE-ZINC05445828

 MMsINC code: MMs01614276
Type: Neutral
Formula: C11H13F2N3O2
SMILES:   FC(F)Oc1ccc(cc1)/C(=N\NC(=O)N)/CC
InChI:   InChI=1/C11H13F2N3O2/c1-2-9(15-16-11(14)17)7-3-5-8(6-4-7)18-10(12)13/h3-6,10H,2H2,1H3,(H3,14,16,17)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.24 g/mol  logS: -2.35964  SlogP: 2.4903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034572  Sterimol/B1: 2.06144  Sterimol/B2: 2.53406  Sterimol/B3: 3.53324
  Sterimol/B4: 6.9094  Sterimol/L: 15.0048 
 
 Surface and Volume Properties
  Accessible surface: 453.171  Positive charged surface: 247.213  Negative charged surface: 205.958  Volume: 224.125
  Hydrophobic surface: 212.855  Hydrophilic surface: 240.316
 
 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.