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PUBCHEM-ZINC01585953

 MMsINC code: MMs02815419
Type: Neutral
Formula: C7H9N3O4
SMILES:   O1CC1C(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C7H9N3O4/c11-5(6-4-14-6)3-9-2-1-8-7(9)10(12)13/h1-2,5-6,11H,3-4H2/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=48.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -1.36402  SlogP: -0.1826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106053  Sterimol/B1: 2.65932  Sterimol/B2: 2.90609  Sterimol/B3: 3.5034
  Sterimol/B4: 5.88981  Sterimol/L: 11.5558 
 
 Surface and Volume Properties
  Accessible surface: 369.656  Positive charged surface: 198.531  Negative charged surface: 171.124  Volume: 166.75
  Hydrophobic surface: 205.26  Hydrophilic surface: 164.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.