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PUBCHEM-ZINC04517567

 MMsINC code: MMs03127404
Type: Neutral
Formula: C9H9N3O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=90.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.186 g/mol  logS: -3.08485  SlogP: 1.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073343  Sterimol/B1: 2.10083  Sterimol/B2: 3.10501  Sterimol/B3: 4.1047
  Sterimol/B4: 6.18797  Sterimol/L: 13.6068 
 
 Surface and Volume Properties
  Accessible surface: 419.986  Positive charged surface: 166.364  Negative charged surface: 253.623  Volume: 199.625
  Hydrophobic surface: 148.744  Hydrophilic surface: 271.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03127405
PUBCHEM-ZINC04517567