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NCID-ZINC04887455

 MMsINC code: MMs02412802
Type: Ionized
Formula: C4H5N2O7-
SMILES:   OC(CC([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C4H6N2O7/c7-2(4(8)9)1-3(5(10)11)6(12)13/h2-3,7H,1H2,(H,8,9)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=6.84643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.091 g/mol  logS: -1.24821  SlogP: -2.6332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22089  Sterimol/B1: 2.79235  Sterimol/B2: 3.46454  Sterimol/B3: 3.66256
  Sterimol/B4: 4.4925  Sterimol/L: 9.96379 
 
 Surface and Volume Properties
  Accessible surface: 327.791  Positive charged surface: 93.1477  Negative charged surface: 234.644  Volume: 132.25
  Hydrophobic surface: 54.3244  Hydrophilic surface: 273.4666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02412801
NCID-ZINC04887455