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MAYBRIDGE-ZINC00122071

 MMsINC code: MMs02135471
Type: Neutral
Formula: C16H14F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1oc(nn1)-c1noc(c1)C(C)(C)C
InChI:   InChI=1/C16H14F3N3O2/c1-15(2,3)12-8-11(22-24-12)14-21-20-13(23-14)9-4-6-10(7-5-9)16(17,18)19/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.301 g/mol  logS: -6.62797  SlogP: 5.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231366  Sterimol/B1: 2.3754  Sterimol/B2: 3.24518  Sterimol/B3: 4.4094
  Sterimol/B4: 4.87383  Sterimol/L: 18.2769 
 
 Surface and Volume Properties
  Accessible surface: 559.403  Positive charged surface: 246.632  Negative charged surface: 312.771  Volume: 286.375
  Hydrophobic surface: 300.373  Hydrophilic surface: 259.03
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.