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PUBCHEM-ZINC05162168

 MMsINC code: MMs03217636
Type: Neutral
Formula: C10H6N2O4
SMILES:   OC(=O)c1cc([N+](=O)[O-])cc2c1nccc2
InChI:   InChI=1/C10H6N2O4/c13-10(14)8-5-7(12(15)16)4-6-2-1-3-11-9(6)8/h1-5H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.168 g/mol  logS: -2.73305  SlogP: 1.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3165e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0992  Sterimol/B3: 4.69638
  Sterimol/B4: 5.69454  Sterimol/L: 11.325 
 
 Surface and Volume Properties
  Accessible surface: 381.006  Positive charged surface: 188.069  Negative charged surface: 187.402  Volume: 180.375
  Hydrophobic surface: 194.885  Hydrophilic surface: 186.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03217637
PUBCHEM-ZINC05162168