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NCID-ZINC04517565

 MMsINC code: MMs02388886
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-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6335 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: 0.0645244  Sterimol/B1: 2.24049  Sterimol/B2: 2.87092  Sterimol/B3: 3.82939
  Sterimol/B4: 6.27892  Sterimol/L: 13.6049 
 
 Surface and Volume Properties
  Accessible surface: 423.936  Positive charged surface: 175.057  Negative charged surface: 248.879  Volume: 199.375
  Hydrophobic surface: 156.508  Hydrophilic surface: 267.428
 
 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


MMs02388887
NCID-ZINC04517565