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PUBCHEM-ZINC05117042

 MMsINC code: MMs03204665
Type: Ionized
Formula: C8H10N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H10N3O6/c12-3-4-5(13)6(14)7(17-4)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-13H,3H2/q-1/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=63.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.183 g/mol  logS: -0.91119  SlogP: -1.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130498  Sterimol/B1: 2.37079  Sterimol/B2: 3.11948  Sterimol/B3: 3.91435
  Sterimol/B4: 5.74278  Sterimol/L: 11.3953 
 
 Surface and Volume Properties
  Accessible surface: 398.022  Positive charged surface: 214.461  Negative charged surface: 183.561  Volume: 191.375
  Hydrophobic surface: 171.623  Hydrophilic surface: 226.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03204664
PUBCHEM-ZINC05117042