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PUBCHEM-ZINC04096852

 MMsINC code: MMs03090141
Type: Ionized
Formula: C14H6N2O6-2
SMILES:   O1C=2C(=Nc3c1cccc3C(=O)[O-])C(C(=O)[O-])=C(N)C(=O)C=2
InChI:   InChI=1/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/p-2

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Potential Energy
Epot(MMFF94)=82.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.21 g/mol  logS: -4.16997  SlogP: -2.0557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210079  Sterimol/B1: 3.26928  Sterimol/B2: 3.3218  Sterimol/B3: 3.59894
  Sterimol/B4: 6.02268  Sterimol/L: 13.1174 
 
 Surface and Volume Properties
  Accessible surface: 458.816  Positive charged surface: 199.207  Negative charged surface: 259.609  Volume: 237.375
  Hydrophobic surface: 194.555  Hydrophilic surface: 264.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03090140
PUBCHEM-ZINC04096852