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PUBCHEM-ZINC04517567

 MMsINC code: MMs03127405
Type: Ionized
Formula: C9H8N3O6-
SMILES:   O=C([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)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.178 g/mol  logS: -3.3453  SlogP: 0.0533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632404  Sterimol/B1: 2.24964  Sterimol/B2: 2.94378  Sterimol/B3: 4.33943
  Sterimol/B4: 6.26916  Sterimol/L: 13.0791 
 
 Surface and Volume Properties
  Accessible surface: 421.557  Positive charged surface: 146.098  Negative charged surface: 275.459  Volume: 198.375
  Hydrophobic surface: 160.472  Hydrophilic surface: 261.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03127404
PUBCHEM-ZINC04517567