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PUBCHEM-ZINC01585955

 MMsINC code: MMs02815421
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)=48.9985 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: 0.103157  Sterimol/B1: 2.58692  Sterimol/B2: 2.97273  Sterimol/B3: 3.5633
  Sterimol/B4: 5.85798  Sterimol/L: 11.5891 
 
 Surface and Volume Properties
  Accessible surface: 365.531  Positive charged surface: 196.581  Negative charged surface: 168.95  Volume: 166
  Hydrophobic surface: 209.564  Hydrophilic surface: 155.967
 
 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.