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PUBCHEM-ZINC04517249

 MMsINC code: MMs03127368
Type: Neutral
Formula: C11H13N3O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC
InChI:   InChI=1/C11H13N3O6/c1-2-3-9(11(15)16)12-8-5-4-7(13(17)18)6-10(8)14(19)20/h4-6,9,12H,2-3H2,1H3,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.24 g/mol  logS: -3.80184  SlogP: 2.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123689  Sterimol/B1: 2.45115  Sterimol/B2: 3.2646  Sterimol/B3: 4.92739
  Sterimol/B4: 6.56226  Sterimol/L: 14.0483 
 
 Surface and Volume Properties
  Accessible surface: 478.974  Positive charged surface: 220.054  Negative charged surface: 258.919  Volume: 236.75
  Hydrophobic surface: 215.085  Hydrophilic surface: 263.889
 
 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


MMs03127369
PUBCHEM-ZINC04517249