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PUBCHEM-ZINC00581207

 MMsINC code: MMs02709629
Type: Neutral
Formula: C16H10N2O4
SMILES:   O=Cc1cc([N+](=O)[O-])c(-n2cc(c3c2cccc3)C=O)cc1
InChI:   InChI=1/C16H10N2O4/c19-9-11-5-6-15(16(7-11)18(21)22)17-8-12(10-20)13-3-1-2-4-14(13)17/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.266 g/mol  logS: -4.1951  SlogP: 3.1637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110396  Sterimol/B1: 2.61999  Sterimol/B2: 3.09192  Sterimol/B3: 5.09819
  Sterimol/B4: 7.35224  Sterimol/L: 13.7946 
 
 Surface and Volume Properties
  Accessible surface: 482.892  Positive charged surface: 233.683  Negative charged surface: 245.026  Volume: 258.125
  Hydrophobic surface: 290.366  Hydrophilic surface: 192.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.