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MDPI-ZINC03845042

 MMsINC code: MMs02178320
Type: Ionized
Formula: C16H10N2O4-2
SMILES:   O=C([O-])c1cc2c(nc1C)cc1nc(C)c(cc1c2)C(=O)[O-]
InChI:   InChI=1/C16H12N2O4/c1-7-11(15(19)20)4-9-3-10-5-12(16(21)22)8(2)18-14(10)6-13(9)17-7/h3-6H,1-2H3,(H,19,20)(H,21,22)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.266 g/mol  logS: -3.64844  SlogP: 0.12684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804566  Sterimol/B1: 2.38102  Sterimol/B2: 2.42881  Sterimol/B3: 2.52997
  Sterimol/B4: 6.09167  Sterimol/L: 15.682 
 
 Surface and Volume Properties
  Accessible surface: 489.78  Positive charged surface: 233.233  Negative charged surface: 246.885  Volume: 257.125
  Hydrophobic surface: 295.449  Hydrophilic surface: 194.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02178319
MDPI-ZINC03845042