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PUBCHEM-ZINC02055812

 MMsINC code: MMs02867077
Type: Neutral
Formula: C14H10N4O6
SMILES:   O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H10N4O6/c19-13(9-5-7-10(8-6-9)17(21)22)15-16-14(20)11-3-1-2-4-12(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)=116.569 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: 0.0251018  Sterimol/B1: 2.23566  Sterimol/B2: 2.43535  Sterimol/B3: 3.69377
  Sterimol/B4: 6.37951  Sterimol/L: 18.0803 
 
 Surface and Volume Properties
  Accessible surface: 538.561  Positive charged surface: 207.492  Negative charged surface: 331.069  Volume: 268.5
  Hydrophobic surface: 300.391  Hydrophilic surface: 238.17
 
 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.