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OAKWOOD-ZINC04298487

 MMsINC code: MMs02552248
Type: Ionized
Formula: C6H4N3O6-
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C6H5N3O6/c10-4(11)2-8-1-3(9(14)15)5(12)7-6(8)13/h1H,2H2,(H,10,11)(H,7,12,13)/p-1

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Potential Energy
Epot(MMFF94)=8.33823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.113 g/mol  logS: -1.38961  SlogP: -2.5938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978799  Sterimol/B1: 2.47246  Sterimol/B2: 3.41313  Sterimol/B3: 3.80261
  Sterimol/B4: 4.9781  Sterimol/L: 11.058 
 
 Surface and Volume Properties
  Accessible surface: 355.574  Positive charged surface: 136.281  Negative charged surface: 219.293  Volume: 153.625
  Hydrophobic surface: 57.4947  Hydrophilic surface: 298.0793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02552247
OAKWOOD-ZINC04298487