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NCID-ZINC01601014

 MMsINC code: MMs02254089
Type: Neutral
Formula: C14H8N2O6
SMILES:   O=C(C(=O)c1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.226 g/mol  logS: -5.3695  SlogP: 2.5686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756528  Sterimol/B1: 2.25742  Sterimol/B2: 2.41893  Sterimol/B3: 4.74157
  Sterimol/B4: 5.84183  Sterimol/L: 16.192 
 
 Surface and Volume Properties
  Accessible surface: 486.56  Positive charged surface: 161.271  Negative charged surface: 325.289  Volume: 247
  Hydrophobic surface: 259.5  Hydrophilic surface: 227.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.