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ASINEX-ZINC00811406

 MMsINC code: MMs00175512
Type: Neutral
Formula: C20H16FN3O3
SMILES:   Fc1ccc(cc1)\C=N\NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC=C
InChI:   InChI=1/C20H16FN3O3/c1-2-11-24-16-6-4-3-5-15(16)18(25)17(20(24)27)19(26)23-22-12-13-7-9-14(21)10-8-13/h2-10,12,25H,1,11H2,(H,23,26)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.364 g/mol  logS: -4.76379  SlogP: 2.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438147  Sterimol/B1: 2.097  Sterimol/B2: 3.25559  Sterimol/B3: 4.04168
  Sterimol/B4: 9.34718  Sterimol/L: 18.6284 
 
 Surface and Volume Properties
  Accessible surface: 629.437  Positive charged surface: 341.832  Negative charged surface: 287.605  Volume: 330.625
  Hydrophobic surface: 441.732  Hydrophilic surface: 187.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.