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CHEMDIV-ZINC00974746

MMsINC code: MMs00860741

Type: Neutral
Formula: C19H12F3N3
SMILES:   FC(F)(F)c1nn(c(c1)-c1ccccc1)-c1c2ncccc2ccc1
InChI:   InChI=1/C19H12F3N3/c20-19(21,22)17-12-16(13-6-2-1-3-7-13)25(24-17)15-10-4-8-14-9-5-11-23-18(14)15/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.32 g/mol  logS: -5.73198  SlogP: 5.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139067  Sterimol/B1: 2.46928  Sterimol/B2: 2.66759  Sterimol/B3: 4.84294
  Sterimol/B4: 9.66782  Sterimol/L: 13.3027 
 
 Surface and Volume Properties
  Accessible surface: 544.15  Positive charged surface: 251.747  Negative charged surface: 288.035  Volume: 296.125
  Hydrophobic surface: 410.57  Hydrophilic surface: 133.58
 
 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.