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KEYORGANICS-ZINC03116847

 MMsINC code: MMs02112673
Type: Neutral
Formula: C16H16F3N5
SMILES:   FC(F)(F)c1nn(C)c(N2CCN(CC2)c2ccccc2)c1C#N
InChI:   InChI=1/C16H16F3N5/c1-22-15(13(11-20)14(21-22)16(17,18)19)24-9-7-23(8-10-24)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.333 g/mol  logS: -3.38459  SlogP: 3.30788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955289  Sterimol/B1: 2.10908  Sterimol/B2: 2.82876  Sterimol/B3: 4.38219
  Sterimol/B4: 7.72074  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 542.186  Positive charged surface: 300.905  Negative charged surface: 241.281  Volume: 294.25
  Hydrophobic surface: 349.492  Hydrophilic surface: 192.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.