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ASINEX-ZINC00104147

 MMsINC code: MMs00075652
Type: Neutral
Formula: C15H16F3N3
SMILES:   FC(F)(F)c1n2c(nn1)-c1cc(C)c(cc1CC2(C)C)C
InChI:   InChI=1/C15H16F3N3/c1-8-5-10-7-14(3,4)21-12(11(10)6-9(8)2)19-20-13(21)15(16,17)18/h5-6H,7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.308 g/mol  logS: -5.23755  SlogP: 4.49491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722988  Sterimol/B1: 2.64666  Sterimol/B2: 3.14079  Sterimol/B3: 3.65355
  Sterimol/B4: 5.85669  Sterimol/L: 13.101 
 
 Surface and Volume Properties
  Accessible surface: 466.916  Positive charged surface: 232.05  Negative charged surface: 234.866  Volume: 260.25
  Hydrophobic surface: 308.783  Hydrophilic surface: 158.133
 
 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.