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PUBCHEM-ZINC05283554

 MMsINC code: MMs03231832
Type: Neutral
Formula: C8H7N3O5
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])C
InChI:   InChI=1/C8H7N3O5/c1-5(12)9-7-4-6(10(13)14)2-3-8(7)11(15)16/h2-4H,1H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=74.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.16 g/mol  logS: -3.17479  SlogP: 1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189883  Sterimol/B1: 2.47001  Sterimol/B2: 2.54859  Sterimol/B3: 4.27453
  Sterimol/B4: 6.42143  Sterimol/L: 11.3895 
 
 Surface and Volume Properties
  Accessible surface: 381.92  Positive charged surface: 145.455  Negative charged surface: 236.464  Volume: 175.625
  Hydrophobic surface: 187.802  Hydrophilic surface: 194.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.