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PUBCHEM-ZINC05724169

 MMsINC code: MMs03359829
Type: Neutral
Formula: C12H14N6O8
SMILES:   O1C(Cn2ccnc2[N+](=O)[O-])C(O)C(O)C(O)C1n1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N6O8/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/h1-4,6-10,19-21H,5H2/t6-,7-,8+,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.278 g/mol  logS: -2.52421  SlogP: -1.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220697  Sterimol/B1: 2.55749  Sterimol/B2: 3.38807  Sterimol/B3: 4.60182
  Sterimol/B4: 8.27577  Sterimol/L: 12.9984 
 
 Surface and Volume Properties
  Accessible surface: 533.124  Positive charged surface: 310.625  Negative charged surface: 222.499  Volume: 288
  Hydrophobic surface: 200.613  Hydrophilic surface: 332.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03359830
PUBCHEM-ZINC05724169