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KEYORGANICS-ZINC04025149

MMsINC code: MMs02117341

Type: Neutral
Formula: C19H18F3N3O2
SMILES:   FC(F)(F)c1nc2c(n1C(C(=O)NCc1ccc(OC)cc1)C)cccc2
InChI:   InChI=1/C19H18F3N3O2/c1-12(17(26)23-11-13-7-9-14(27-2)10-8-13)25-16-6-4-3-5-15(16)24-18(25)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.366 g/mol  logS: -4.90502  SlogP: 4.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061363  Sterimol/B1: 2.26084  Sterimol/B2: 5.33133  Sterimol/B3: 5.42449
  Sterimol/B4: 5.7217  Sterimol/L: 18.4306 
 
 Surface and Volume Properties
  Accessible surface: 617.045  Positive charged surface: 337.878  Negative charged surface: 279.167  Volume: 333.125
  Hydrophobic surface: 435.501  Hydrophilic surface: 181.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.