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CHEMBRIDGE-ZINC03878124

 MMsINC code: MMs00755818
Type: Neutral
Formula: C8H9N3O5
SMILES:   OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H9N3O5/c12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16/h1-2,5,9,12H,3-4H2

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Potential Energy
Epot(MMFF94)=81.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.176 g/mol  logS: -2.55926  SlogP: 0.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302941  Sterimol/B1: 2.48915  Sterimol/B2: 2.66465  Sterimol/B3: 2.77675
  Sterimol/B4: 6.65932  Sterimol/L: 13.0231 
 
 Surface and Volume Properties
  Accessible surface: 403.898  Positive charged surface: 190.687  Negative charged surface: 213.212  Volume: 183.25
  Hydrophobic surface: 185.96  Hydrophilic surface: 217.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.