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ENAMINE-ZINC02629435

MMsINC code: MMs01261206

Type: Neutral
Formula: C16H14F3N3
SMILES:   FC(F)(F)c1c2c(nc(c1)C)n(nc2C)-c1cc(ccc1)C
InChI:   InChI=1/C16H14F3N3/c1-9-5-4-6-12(7-9)22-15-14(11(3)21-22)13(16(17,18)19)8-10(2)20-15/h4-8H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.303 g/mol  logS: -5.52164  SlogP: 4.67606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450261  Sterimol/B1: 2.53437  Sterimol/B2: 3.76528  Sterimol/B3: 4.47905
  Sterimol/B4: 6.62293  Sterimol/L: 14.5525 
 
 Surface and Volume Properties
  Accessible surface: 515.031  Positive charged surface: 254.849  Negative charged surface: 254.897  Volume: 270.75
  Hydrophobic surface: 414.65  Hydrophilic surface: 100.381
 
 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.