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PUBCHEM-ZINC01027309

 MMsINC code: MMs02759760
Type: Neutral
Formula: C10H6N2O4
SMILES:   OC(=O)c1c2c(ncc1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C10H6N2O4/c13-10(14)6-4-5-11-7-2-1-3-8(9(6)7)12(15)16/h1-5H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0518 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: 0.0435221  Sterimol/B1: 2.51743  Sterimol/B2: 2.97374  Sterimol/B3: 4.32886
  Sterimol/B4: 5.86379  Sterimol/L: 10.5504 
 
 Surface and Volume Properties
  Accessible surface: 364.006  Positive charged surface: 183.507  Negative charged surface: 175.251  Volume: 176
  Hydrophobic surface: 209.763  Hydrophilic surface: 154.243
 
 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


MMs02759761
PUBCHEM-ZINC01027309