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NCID-ZINC04367270

 MMsINC code: MMs02384489
Type: Neutral
Formula: C8H6N2O6
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(cc1N)C(O)=O
InChI:   InChI=1/C8H6N2O6/c9-5-1-4(8(13)14)6(10(15)16)2-3(5)7(11)12/h1-2H,9H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=67.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.144 g/mol  logS: -1.83479  SlogP: 0.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011504  Sterimol/B1: 2.48988  Sterimol/B2: 2.66223  Sterimol/B3: 3.05159
  Sterimol/B4: 6.29894  Sterimol/L: 11.2139 
 
 Surface and Volume Properties
  Accessible surface: 366.224  Positive charged surface: 187.554  Negative charged surface: 178.669  Volume: 168.5
  Hydrophobic surface: 72.6677  Hydrophilic surface: 293.5563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02384490
NCID-ZINC04367270