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KEYORGANICS-ZINC01397129

 MMsINC code: MMs02103903
Type: Neutral
Formula: C15H10F3N3O4
SMILES:   FC(F)(F)c1cc(ccc1)C(OCCN1C=C(C#N)C(=O)NC1=O)=O
InChI:   InChI=1/C15H10F3N3O4/c16-15(17,18)11-3-1-2-9(6-11)13(23)25-5-4-21-8-10(7-19)12(22)20-14(21)24/h1-3,6,8H,4-5H2,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.256 g/mol  logS: -3.92664  SlogP: 2.13298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100323  Sterimol/B1: 2.83756  Sterimol/B2: 3.08696  Sterimol/B3: 5.81138
  Sterimol/B4: 6.15383  Sterimol/L: 16.2827 
 
 Surface and Volume Properties
  Accessible surface: 542.373  Positive charged surface: 243.326  Negative charged surface: 299.047  Volume: 280
  Hydrophobic surface: 228.167  Hydrophilic surface: 314.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.