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PUBCHEM-ZINC06816810

 MMsINC code: MMs03867232
Type: Neutral
Formula: C8H10N4O6
SMILES:   O=C1N(C)C(=O)N(C)C(NCC(O)=O)=C1[N+](=O)[O-]
InChI:   InChI=1/C8H10N4O6/c1-10-6(9-3-4(13)14)5(12(17)18)7(15)11(2)8(10)16/h9H,3H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=46.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.19 g/mol  logS: -1.14487  SlogP: -1.3698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050888  Sterimol/B1: 2.31241  Sterimol/B2: 2.31424  Sterimol/B3: 3.37585
  Sterimol/B4: 7.65412  Sterimol/L: 13.0413 
 
 Surface and Volume Properties
  Accessible surface: 412.718  Positive charged surface: 259.58  Negative charged surface: 153.138  Volume: 200.375
  Hydrophobic surface: 156.857  Hydrophilic surface: 255.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03867233
PUBCHEM-ZINC06816810