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PUBCHEM-ZINC04409553

 MMsINC code: MMs03119837
Type: Neutral
Formula: C13H9N3O7
SMILES:   Oc1ccccc1Nc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C13H9N3O7/c17-11-4-2-1-3-8(11)14-12-9(15(20)21)5-7(13(18)19)6-10(12)16(22)23/h1-6,14,17H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.229 g/mol  logS: -4.19311  SlogP: 2.6504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144342  Sterimol/B1: 2.32866  Sterimol/B2: 3.77147  Sterimol/B3: 5.88465
  Sterimol/B4: 6.4601  Sterimol/L: 14.2042 
 
 Surface and Volume Properties
  Accessible surface: 479.718  Positive charged surface: 207.806  Negative charged surface: 271.912  Volume: 251.5
  Hydrophobic surface: 201.357  Hydrophilic surface: 278.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03119838
PUBCHEM-ZINC04409553