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MAYBRIDGE-ZINC00124106

 MMsINC code: MMs02135858
Type: Neutral
Formula: C16H11F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1noc(c1)-c1nc(ncc1)NC(=O)C
InChI:   InChI=1/C16H11F3N4O2/c1-9(24)21-15-20-6-5-12(22-15)14-8-13(23-25-14)10-3-2-4-11(7-10)16(17,18)19/h2-8H,1H3,(H,20,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.284 g/mol  logS: -5.56099  SlogP: 4.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562983  Sterimol/B1: 2.53038  Sterimol/B2: 2.74128  Sterimol/B3: 2.75516
  Sterimol/B4: 7.14371  Sterimol/L: 18.5434 
 
 Surface and Volume Properties
  Accessible surface: 565.557  Positive charged surface: 276.404  Negative charged surface: 289.152  Volume: 284.625
  Hydrophobic surface: 344.639  Hydrophilic surface: 220.918
 
 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.