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MDPI-ZINC03845521

 MMsINC code: MMs02178854
Type: Ionized
Formula: C15H9N2O6-
SMILES:   O=C([O-])\C(=C\c1cc([N+](=O)[O-])ccc1)\c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C15H10N2O6/c18-15(19)14(11-4-2-6-13(9-11)17(22)23)8-10-3-1-5-12(7-10)16(20)21/h1-9H,(H,18,19)/p-1/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.245 g/mol  logS: -5.4785  SlogP: 1.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347098  Sterimol/B1: 2.38985  Sterimol/B2: 4.06492  Sterimol/B3: 6.5486
  Sterimol/B4: 7.07534  Sterimol/L: 12.3373 
 
 Surface and Volume Properties
  Accessible surface: 503.093  Positive charged surface: 186.743  Negative charged surface: 316.349  Volume: 262.375
  Hydrophobic surface: 253.998  Hydrophilic surface: 249.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02178853
MDPI-ZINC03845521