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IBS-ZINC02124267

 MMsINC code: MMs01790966
Type: Ionized
Formula: C13H8N2O6-2
SMILES:   O1[N+]([O-])=C(C(=O)[O-])C(C1C(=O)[O-])c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H10N2O6/c16-12(17)10-9(11(13(18)19)21-15(10)20)7-5-14-8-4-2-1-3-6(7)8/h1-5,9,11,14H,(H,16,17)(H,18,19)/p-2/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=30.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.215 g/mol  logS: -3.13798  SlogP: -1.9836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106594  Sterimol/B1: 3.78388  Sterimol/B2: 3.88952  Sterimol/B3: 3.89738
  Sterimol/B4: 5.90523  Sterimol/L: 12.8425 
 
 Surface and Volume Properties
  Accessible surface: 444.938  Positive charged surface: 169.51  Negative charged surface: 272.34  Volume: 230.875
  Hydrophobic surface: 189.46  Hydrophilic surface: 255.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01790965
IBS-ZINC02124267