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IBS-ZINC02412206

 MMsINC code: MMs01855579
Type: Neutral
Formula: C20H20N4O6
SMILES:   O(c1c[nH]nc1-c1ccc(OCC(=O)NN)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H20N4O6/c1-2-28-20(27)12-3-5-13(6-4-12)30-17-10-22-24-19(17)15-8-7-14(9-16(15)25)29-11-18(26)23-21/h3-10,25H,2,11,21H2,1H3,(H,22,24)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.402 g/mol  logS: -4.65467  SlogP: 2.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271712  Sterimol/B1: 2.35436  Sterimol/B2: 3.55157  Sterimol/B3: 5.14348
  Sterimol/B4: 9.03781  Sterimol/L: 21.7247 
 
 Surface and Volume Properties
  Accessible surface: 713.888  Positive charged surface: 463.596  Negative charged surface: 250.292  Volume: 369.75
  Hydrophobic surface: 388.046  Hydrophilic surface: 325.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.