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IFLAB-ZINC04338252

 MMsINC code: MMs02043347
Type: Neutral
Formula: C20H16FN5O4
SMILES:   Fc1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cccc(OCC)c2O)cc1
InChI:   InChI=1/C20H16FN5O4/c1-2-30-13-5-3-4-12(16(13)27)18-23-14(17(22)28)15-19(25-18)26(20(29)24-15)11-8-6-10(21)7-9-11/h3-9,27H,2H2,1H3,(H2,22,28)(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.377 g/mol  logS: -5.93986  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473001  Sterimol/B1: 2.37903  Sterimol/B2: 2.38609  Sterimol/B3: 5.33321
  Sterimol/B4: 7.37979  Sterimol/L: 18.3715 
 
 Surface and Volume Properties
  Accessible surface: 629.407  Positive charged surface: 367.942  Negative charged surface: 255.93  Volume: 353.75
  Hydrophobic surface: 385.605  Hydrophilic surface: 243.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.