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OAKWOOD-ZINC04298487

 MMsINC code: MMs02552247
Type: Neutral
Formula: C6H5N3O6
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)

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Potential Energy
Epot(MMFF94)=13.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.121 g/mol  logS: -1.12916  SlogP: -1.2591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906378  Sterimol/B1: 2.56504  Sterimol/B2: 3.63456  Sterimol/B3: 3.7398
  Sterimol/B4: 4.90143  Sterimol/L: 11.4318 
 
 Surface and Volume Properties
  Accessible surface: 352.199  Positive charged surface: 163.854  Negative charged surface: 188.345  Volume: 155.375
  Hydrophobic surface: 52.1822  Hydrophilic surface: 300.0168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02552248
OAKWOOD-ZINC04298487