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IFLAB-ZINC05143455

 MMsINC code: MMs02070185
Type: Neutral
Formula: C20H16FN5O4
SMILES:   Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cc(OCC)c(O)cc1
InChI:   InChI=1/C20H16FN5O4/c1-2-30-14-9-10(7-8-13(14)27)18-23-15(17(22)28)16-19(25-18)26(20(29)24-16)12-6-4-3-5-11(12)21/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)=113.505 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: 0.0383539  Sterimol/B1: 3.68595  Sterimol/B2: 3.80495  Sterimol/B3: 5.81851
  Sterimol/B4: 6.57982  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 648.59  Positive charged surface: 382.076  Negative charged surface: 260.978  Volume: 352.375
  Hydrophobic surface: 382.805  Hydrophilic surface: 265.785
 
 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.