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PUBCHEM-ZINC05670916

 MMsINC code: MMs03342073
Type: Neutral
Formula: C10H9N3O7
SMILES:   OC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H9N3O7/c14-9(3-4-10(15)16)11-7-2-1-6(12(17)18)5-8(7)13(19)20/h1-2,5H,3-4H2,(H,11,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.196 g/mol  logS: -2.92711  SlogP: 1.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201902  Sterimol/B1: 2.51665  Sterimol/B2: 2.54303  Sterimol/B3: 3.04997
  Sterimol/B4: 6.72569  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 465.56  Positive charged surface: 203.651  Negative charged surface: 261.909  Volume: 219
  Hydrophobic surface: 177.627  Hydrophilic surface: 287.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03342074
PUBCHEM-ZINC05670916