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OAKWOOD-ZINC04291320

 MMsINC code: MMs02551603
Type: Neutral
Formula: C15H16F3N3
SMILES:   FC(F)(F)C1n2nccc2NC(C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H16F3N3/c1-9-3-4-11(7-10(9)2)12-8-13(15(16,17)18)21-14(20-12)5-6-19-21/h3-7,12-13,20H,8H2,1-2H3/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.308 g/mol  logS: -3.97199  SlogP: 4.77114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198446  Sterimol/B1: 2.9831  Sterimol/B2: 3.47832  Sterimol/B3: 5.09347
  Sterimol/B4: 5.6175  Sterimol/L: 12.2541 
 
 Surface and Volume Properties
  Accessible surface: 487.928  Positive charged surface: 272.693  Negative charged surface: 215.235  Volume: 259.75
  Hydrophobic surface: 356.776  Hydrophilic surface: 131.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.