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ENAMINE-ZINC05210898

 MMsINC code: MMs01597368
Type: Neutral
Formula: C20H17FN4O5
SMILES:   Fc1cc([N+](=O)[O-])c(NC(=O)COC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C20H17FN4O5/c1-12-19(13(2)24(23-12)15-6-4-3-5-7-15)20(27)30-11-18(26)22-16-9-8-14(21)10-17(16)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.377 g/mol  logS: -5.62894  SlogP: 3.33194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683449  Sterimol/B1: 2.16484  Sterimol/B2: 2.28526  Sterimol/B3: 5.91574
  Sterimol/B4: 8.03765  Sterimol/L: 19.7106 
 
 Surface and Volume Properties
  Accessible surface: 673.028  Positive charged surface: 330.629  Negative charged surface: 342.399  Volume: 359.125
  Hydrophobic surface: 515.608  Hydrophilic surface: 157.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.