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ENAMINE-ZINC03345107

MMsINC code: MMs01385711

Type: Neutral
Formula: C19H16F3N3
SMILES:   FC(F)(F)\C(=N\c1n(nc(c1)C)-c1ccccc1)\c1ccc(cc1)C
InChI:   InChI=1/C19H16F3N3/c1-13-8-10-15(11-9-13)18(19(20,21)22)23-17-12-14(2)24-25(17)16-6-4-3-5-7-16/h3-12H,1-2H3/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.352 g/mol  logS: -5.94389  SlogP: 5.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119809  Sterimol/B1: 3.42362  Sterimol/B2: 4.31142  Sterimol/B3: 4.7301
  Sterimol/B4: 6.90672  Sterimol/L: 15.3472 
 
 Surface and Volume Properties
  Accessible surface: 563.577  Positive charged surface: 293.574  Negative charged surface: 270.003  Volume: 313.125
  Hydrophobic surface: 481.56  Hydrophilic surface: 82.017
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.