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NCID-ZINC04726920

 MMsINC code: MMs02398703
Type: Ionized
Formula: C16H10N2O6-2
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)[O-])C)C(C(=O)[O-])=C(N)C(=O)C=2C
InChI:   InChI=1/C16H12N2O6/c1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h3-4H,17H2,1-2H3,(H,20,21)(H,22,23)/p-2

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Potential Energy
Epot(MMFF94)=88.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.264 g/mol  logS: -4.34739  SlogP: -1.35718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326653  Sterimol/B1: 2.64249  Sterimol/B2: 3.18134  Sterimol/B3: 3.59423
  Sterimol/B4: 8.28669  Sterimol/L: 13.2029 
 
 Surface and Volume Properties
  Accessible surface: 509.258  Positive charged surface: 247.937  Negative charged surface: 261.321  Volume: 269.875
  Hydrophobic surface: 252.246  Hydrophilic surface: 257.012
 
 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:


MMs02398702
NCID-ZINC04726920