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NCID-ZINC01706486

 MMsINC code: MMs02334977
Type: Ionized
Formula: C8H4N3O5-
SMILES:   O=C([O-])c1[n+]([O-])c2cc([N+](=O)[O-])ccc2[nH]1
InChI:   InChI=1/C8H5N3O5/c12-8(13)7-9-5-2-1-4(11(15)16)3-6(5)10(7)14/h1-3,9H,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=21.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.136 g/mol  logS: -2.98977  SlogP: -0.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00123487  Sterimol/B1: 2.09947  Sterimol/B2: 2.13632  Sterimol/B3: 3.11063
  Sterimol/B4: 5.32615  Sterimol/L: 12.4942 
 
 Surface and Volume Properties
  Accessible surface: 368.439  Positive charged surface: 112.573  Negative charged surface: 255.867  Volume: 165.5
  Hydrophobic surface: 131.84  Hydrophilic surface: 236.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02334976
NCID-ZINC01706486