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CHEMDIV-ZINC00208097

 MMsINC code: MMs00839934
Type: Neutral
Formula: C10H6N2O4
SMILES:   OC(=O)c1nc2c(nc1C(O)=O)cccc2
InChI:   InChI=1/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=83.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.168 g/mol  logS: -0.92872  SlogP: 1.0262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186872  Sterimol/B1: 2.56446  Sterimol/B2: 3.07736  Sterimol/B3: 3.83964
  Sterimol/B4: 4.66917  Sterimol/L: 11.2016 
 
 Surface and Volume Properties
  Accessible surface: 387.859  Positive charged surface: 207.021  Negative charged surface: 180.838  Volume: 178.375
  Hydrophobic surface: 157.345  Hydrophilic surface: 230.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00839935
CHEMDIV-ZINC00208097