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CHEMBLOCK-ZINC04412365

 MMsINC code: MMs00550762
Type: Neutral
Formula: C18H16FN3O4
SMILES:   Fc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H16FN3O4/c1-26-18(25)13-7-5-12(6-8-13)10-21-22-16(23)11-20-17(24)14-3-2-4-15(19)9-14/h2-10H,11H2,1H3,(H,20,24)(H,22,23)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.341 g/mol  logS: -4.38743  SlogP: 1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220015  Sterimol/B1: 2.3747  Sterimol/B2: 2.37678  Sterimol/B3: 2.77778
  Sterimol/B4: 7.0693  Sterimol/L: 21.6622 
 
 Surface and Volume Properties
  Accessible surface: 650.097  Positive charged surface: 390.195  Negative charged surface: 259.903  Volume: 321.625
  Hydrophobic surface: 477.419  Hydrophilic surface: 172.678
 
 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.