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PUBCHEM-ZINC06224793

 MMsINC code: MMs03619823
Type: Neutral
Formula: C13H9N3O6
SMILES:   O=C1NC(=O)NC(\C=C\c2cc(ccc2)C(O)=O)=C1[N+](=O)[O-]
InChI:   InChI=1/C13H9N3O6/c17-11-10(16(21)22)9(14-13(20)15-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)(H2,14,15,17,20)/b5-4+

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Potential Energy
Epot(MMFF94)=54.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.23 g/mol  logS: -3.78123  SlogP: 0.7257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000583458  Sterimol/B1: 2.097  Sterimol/B2: 2.22562  Sterimol/B3: 2.79476
  Sterimol/B4: 6.87092  Sterimol/L: 15.7065 
 
 Surface and Volume Properties
  Accessible surface: 484.533  Positive charged surface: 215.707  Negative charged surface: 268.827  Volume: 241
  Hydrophobic surface: 169.896  Hydrophilic surface: 314.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03619824
PUBCHEM-ZINC06224793