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PUBCHEM-ZINC06192228

 MMsINC code: MMs03592209
Type: Neutral
Formula: C9H8N2O5
SMILES:   O1CCN(\C=C/c2oc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C9H8N2O5/c12-9-10(5-6-15-9)4-3-7-1-2-8(16-7)11(13)14/h1-4H,5-6H2/b4-3-

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Potential Energy
Epot(MMFF94)=106.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.172 g/mol  logS: -2.77631  SlogP: 1.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15085  Sterimol/B1: 2.18261  Sterimol/B2: 2.94458  Sterimol/B3: 4.33741
  Sterimol/B4: 6.05443  Sterimol/L: 11.6649 
 
 Surface and Volume Properties
  Accessible surface: 391.786  Positive charged surface: 189.108  Negative charged surface: 202.679  Volume: 184.375
  Hydrophobic surface: 221.932  Hydrophilic surface: 169.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.