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PUBCHEM-ZINC05724170

 MMsINC code: MMs03359832
Type: Ionized
Formula: C12H13N6O8-
SMILES:   O1C(Cn2ccnc2[N+](=O)[O-])C(O)C(O)C([O-])C1n1ccnc1[N+](=O)[O-
]
InChI:   InChI=1/C12H13N6O8/c19-7-6(5-15-3-1-13-11(15)17(22)23)26-10(9(21)8(7)20)16-4-2-14-12(16)18(24)25/h1-4,6-10,19-20H,5H2/q-1/t6-,7+,8-,9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.27 g/mol  logS: -2.59573  SlogP: -0.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412631  Sterimol/B1: 3.46951  Sterimol/B2: 5.40804  Sterimol/B3: 5.46459
  Sterimol/B4: 5.72021  Sterimol/L: 12.0374 
 
 Surface and Volume Properties
  Accessible surface: 498.211  Positive charged surface: 246.524  Negative charged surface: 251.687  Volume: 282.75
  Hydrophobic surface: 206.924  Hydrophilic surface: 291.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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MMs03359831
PUBCHEM-ZINC05724170