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PUBCHEM-ZINC06816810

 MMsINC code: MMs03867233
Type: Ionized
Formula: C8H9N4O6-
SMILES:   O=C1N(C)C(=O)N(C)C(NCC(=O)[O-])=C1[N+](=O)[O-]
InChI:   InChI=1/C8H10N4O6/c1-10-6(9-3-4(13)14)5(12(17)18)7(15)11(2)8(10)16/h9H,3H2,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.182 g/mol  logS: -1.40532  SlogP: -2.7045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454098  Sterimol/B1: 2.35751  Sterimol/B2: 2.70473  Sterimol/B3: 3.06415
  Sterimol/B4: 7.28647  Sterimol/L: 12.8406 
 
 Surface and Volume Properties
  Accessible surface: 415.164  Positive charged surface: 225.482  Negative charged surface: 189.682  Volume: 200.125
  Hydrophobic surface: 162.681  Hydrophilic surface: 252.483
 
 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:


MMs03867232
PUBCHEM-ZINC06816810