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PUBCHEM-ZINC01629584

 MMsINC code: MMs02816845
Type: Neutral
Formula: C9H11N7O5
SMILES:   OC(Cn1c(ncc1[N+](=O)[O-])C)Cn1nc([N+](=O)[O-])nc1
InChI:   InChI=1/C9H11N7O5/c1-6-10-2-8(15(18)19)14(6)4-7(17)3-13-5-11-9(12-13)16(20)21/h2,5,7,17H,3-4H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.231 g/mol  logS: -2.45317  SlogP: 0.19332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135843  Sterimol/B1: 2.22235  Sterimol/B2: 3.00323  Sterimol/B3: 4.14448
  Sterimol/B4: 7.22624  Sterimol/L: 14.0955 
 
 Surface and Volume Properties
  Accessible surface: 486.161  Positive charged surface: 248.191  Negative charged surface: 237.969  Volume: 235.625
  Hydrophobic surface: 240.107  Hydrophilic surface: 246.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.