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PUBCHEM-ZINC04313721

 MMsINC code: MMs03113253
Type: Neutral
Formula: C21H15N3O6
SMILES:   OC(=O)c1cc(NC(=O)c2nc(ccc2)C(=O)Nc2cc(ccc2)C(O)=O)ccc1
InChI:   InChI=1/C21H15N3O6/c25-18(22-14-6-1-4-12(10-14)20(27)28)16-8-3-9-17(24-16)19(26)23-15-7-2-5-13(11-15)21(29)30/h1-11H,(H,22,25)(H,23,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.366 g/mol  logS: -4.31136  SlogP: 2.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308044  Sterimol/B1: 2.20822  Sterimol/B2: 2.47052  Sterimol/B3: 4.15803
  Sterimol/B4: 9.47809  Sterimol/L: 20.5224 
 
 Surface and Volume Properties
  Accessible surface: 666.518  Positive charged surface: 359.13  Negative charged surface: 307.388  Volume: 353.25
  Hydrophobic surface: 377.596  Hydrophilic surface: 288.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03113254
PUBCHEM-ZINC04313721