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IFLAB-ZINC05143448

 MMsINC code: MMs02070182
Type: Neutral
Formula: C20H16FN5O4
SMILES:   Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cccc(OCC)c1O
InChI:   InChI=1/C20H16FN5O4/c1-2-30-13-9-5-6-10(16(13)27)18-23-14(17(22)28)15-19(25-18)26(20(29)24-15)12-8-4-3-7-11(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)=121.667 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: 0.0360919  Sterimol/B1: 3.59913  Sterimol/B2: 3.89248  Sterimol/B3: 4.89854
  Sterimol/B4: 7.46603  Sterimol/L: 17.1738 
 
 Surface and Volume Properties
  Accessible surface: 644.974  Positive charged surface: 382.719  Negative charged surface: 256.719  Volume: 348.875
  Hydrophobic surface: 405.078  Hydrophilic surface: 239.896
 
 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.