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PUBCHEM-ZINC05698851

 MMsINC code: MMs03352179
Type: Neutral
Formula: C8H8N4O4
SMILES:   o1[n+]([O-])c2c(n1)c(N(C)C)ccc2[N+](=O)[O-]
InChI:   InChI=1/C8H8N4O4/c1-10(2)5-3-4-6(11(13)14)8-7(5)9-16-12(8)15/h3-4H,1-2H3

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Potential Energy
Epot(MMFF94)=172.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.176 g/mol  logS: -2.89046  SlogP: 0.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116773  Sterimol/B1: 2.38689  Sterimol/B2: 4.21191  Sterimol/B3: 4.48396
  Sterimol/B4: 4.76378  Sterimol/L: 11.4135 
 
 Surface and Volume Properties
  Accessible surface: 381.741  Positive charged surface: 191.504  Negative charged surface: 190.237  Volume: 178.5
  Hydrophobic surface: 231.76  Hydrophilic surface: 149.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.