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PUBCHEM-ZINC03122733

 MMsINC code: MMs02996939
Type: Neutral
Formula: C14H10N4O6
SMILES:   O=C(NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H10N4O6/c19-13(9-4-2-1-3-5-9)15-16-14(20)11-7-6-10(17(21)22)8-12(11)18(23)24/h1-8H,(H,15,19)(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.256 g/mol  logS: -5.16386  SlogP: 1.5778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252139  Sterimol/B1: 2.75839  Sterimol/B2: 3.02736  Sterimol/B3: 4.09167
  Sterimol/B4: 4.79149  Sterimol/L: 17.9946 
 
 Surface and Volume Properties
  Accessible surface: 534.647  Positive charged surface: 207.259  Negative charged surface: 327.388  Volume: 268.75
  Hydrophobic surface: 296.56  Hydrophilic surface: 238.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.