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IBS-ZINC01833439

 MMsINC code: MMs01778234
Type: Neutral
Formula: C20H19N3O6
SMILES:   OC(=O)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H19N3O6/c24-18(25)10-5-11-21-20(27)17(22-19(26)15-7-2-1-3-8-15)13-14-6-4-9-16(12-14)23(28)29/h1-4,6-9,12-13H,5,10-11H2,(H,21,27)(H,22,26)(H,24,25)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.91261  SlogP: 2.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925595  Sterimol/B1: 3.85269  Sterimol/B2: 4.95207  Sterimol/B3: 5.91155
  Sterimol/B4: 6.70014  Sterimol/L: 16.477 
 
 Surface and Volume Properties
  Accessible surface: 652.896  Positive charged surface: 344.397  Negative charged surface: 308.499  Volume: 354.375
  Hydrophobic surface: 424.66  Hydrophilic surface: 228.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01778235
IBS-ZINC01833439