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PUBCHEM-ZINC04795544

 MMsINC code: MMs03172317
Type: Neutral
Formula: C8H7N3O6
SMILES:   OC(=O)C(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H7N3O6/c9-7(8(12)13)5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3,7H,9H2,(H,12,13)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.159 g/mol  logS: -2.6261  SlogP: 0.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119432  Sterimol/B1: 2.53209  Sterimol/B2: 3.10299  Sterimol/B3: 3.1842
  Sterimol/B4: 6.38597  Sterimol/L: 11.0247 
 
 Surface and Volume Properties
  Accessible surface: 385.077  Positive charged surface: 152.846  Negative charged surface: 232.231  Volume: 181.625
  Hydrophobic surface: 108.272  Hydrophilic surface: 276.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03172318
PUBCHEM-ZINC04795544