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PUBCHEM-ZINC01811725

 MMsINC code: MMs02821534
Type: Neutral
Formula: C20H18F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)N\N=C\C1CCC\C(=C\c2ccccc2)\C1=O
InChI:   InChI=1/C20H18F3N3O/c21-20(22,23)17-9-10-18(24-13-17)26-25-12-16-8-4-7-15(19(16)27)11-14-5-2-1-3-6-14/h1-3,5-6,9-13,16H,4,7-8H2,(H,24,26)/b15-11-,25-12+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.378 g/mol  logS: -4.46757  SlogP: 5.2624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807128  Sterimol/B1: 2.53316  Sterimol/B2: 3.35692  Sterimol/B3: 4.4508
  Sterimol/B4: 9.81671  Sterimol/L: 16.7674 
 
 Surface and Volume Properties
  Accessible surface: 641.523  Positive charged surface: 362.469  Negative charged surface: 279.053  Volume: 333.875
  Hydrophobic surface: 468.987  Hydrophilic surface: 172.536
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.