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PUBCHEM-ZINC03159604

 MMsINC code: MMs03003084
Type: Neutral
Formula: C9H9N3O6
SMILES:   O1C(OC)CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C9H9N3O6/c1-16-8-5-11(9(13)18-8)10-4-6-2-3-7(17-6)12(14)15/h2-4,8H,5H2,1H3/b10-4+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=89.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.186 g/mol  logS: -2.76635  SlogP: 0.9464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183061  Sterimol/B1: 2.35542  Sterimol/B2: 3.40409  Sterimol/B3: 3.99883
  Sterimol/B4: 4.67829  Sterimol/L: 16.0905 
 
 Surface and Volume Properties
  Accessible surface: 463.418  Positive charged surface: 263.381  Negative charged surface: 200.037  Volume: 206
  Hydrophobic surface: 239.699  Hydrophilic surface: 223.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.