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PUBCHEM-ZINC03097452

 MMsINC code: MMs02993171
Type: Neutral
Formula: C15H11N3O5
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11N3O5/c19-14(11-5-7-13(8-6-11)18(22)23)17-16-9-10-1-3-12(4-2-10)15(20)21/h1-9H,(H,17,19)(H,20,21)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.269 g/mol  logS: -4.29778  SlogP: 2.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49682e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10286  Sterimol/B3: 2.51145
  Sterimol/B4: 5.67624  Sterimol/L: 19.639 
 
 Surface and Volume Properties
  Accessible surface: 540.862  Positive charged surface: 252.925  Negative charged surface: 287.937  Volume: 272.125
  Hydrophobic surface: 290.847  Hydrophilic surface: 250.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02993172
PUBCHEM-ZINC03097452