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NCID-ZINC01709754

 MMsINC code: MMs02337076
Type: Ionized
Formula: C16H9N2O4-
SMILES:   O=C([O-])c1cc(nc2c1cccc2[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C16H10N2O4/c19-16(20)12-9-13(10-5-2-1-3-6-10)17-15-11(12)7-4-8-14(15)18(21)22/h1-9H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.258 g/mol  logS: -5.38868  SlogP: 2.1735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260933  Sterimol/B1: 2.81341  Sterimol/B2: 3.213  Sterimol/B3: 4.85826
  Sterimol/B4: 6.32413  Sterimol/L: 14.325 
 
 Surface and Volume Properties
  Accessible surface: 490.552  Positive charged surface: 190.099  Negative charged surface: 289.659  Volume: 255.5
  Hydrophobic surface: 316.101  Hydrophilic surface: 174.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02337075
NCID-ZINC01709754