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NCID-ZINC01691452

 MMsINC code: MMs02323526
Type: Ionized
Formula: C6H3N2O5-
SMILES:   O=C([O-])c1[n+]([O-])ccc([N+](=O)[O-])c1
InChI:   InChI=1/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10)/p-1

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Potential Energy
Epot(MMFF94)=35.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.099 g/mol  logS: -1.63303  SlogP: -1.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404678  Sterimol/B1: 2.94669  Sterimol/B2: 2.94752  Sterimol/B3: 3.2567
  Sterimol/B4: 5.19634  Sterimol/L: 10.1175 
 
 Surface and Volume Properties
  Accessible surface: 324.58  Positive charged surface: 77.466  Negative charged surface: 247.114  Volume: 134.625
  Hydrophobic surface: 115.375  Hydrophilic surface: 209.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02323525
NCID-ZINC01691452