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KEYORGANICS-ZINC01391654

 MMsINC code: MMs02100102
Type: Neutral
Formula: C13H9F3N2O2
SMILES:   Fc1cc(F)cc(F)c1C(Oc1nc(nc(c1)C)C)=O
InChI:   InChI=1/C13H9F3N2O2/c1-6-3-11(18-7(2)17-6)20-13(19)12-9(15)4-8(14)5-10(12)16/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.221 g/mol  logS: -3.90368  SlogP: 2.72994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076712  Sterimol/B1: 2.37405  Sterimol/B2: 3.87578  Sterimol/B3: 3.8838
  Sterimol/B4: 6.80639  Sterimol/L: 14.9308 
 
 Surface and Volume Properties
  Accessible surface: 484.013  Positive charged surface: 246.547  Negative charged surface: 237.466  Volume: 232.75
  Hydrophobic surface: 422.915  Hydrophilic surface: 61.098
 
 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.