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ACROSORGANICS-ZINC01764711

 MMsINC code: MMs00011915
Type: Ionized
Formula: C7H3N2O6-
SMILES:   O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.109 g/mol  logS: -3.19519  SlogP: -0.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033656  Sterimol/B1: 2.64991  Sterimol/B2: 2.825  Sterimol/B3: 3.00443
  Sterimol/B4: 5.76194  Sterimol/L: 10.8171 
 
 Surface and Volume Properties
  Accessible surface: 346.017  Positive charged surface: 81.024  Negative charged surface: 264.993  Volume: 151.625
  Hydrophobic surface: 109.005  Hydrophilic surface: 237.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00011914
ACROSORGANICS-ZINC01764711