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PUBCHEM-ZINC04776549

 MMsINC code: MMs03169776
Type: Neutral
Formula: C9H10N4O5
SMILES:   O(\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC
InChI:   InChI=1/C9H10N4O5/c1-2-18-6-10-11-8-4-3-7(12(14)15)5-9(8)13(16)17/h3-6,11H,2H2,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.202 g/mol  logS: -3.41858  SlogP: 1.8947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960923  Sterimol/B1: 2.4202  Sterimol/B2: 2.49011  Sterimol/B3: 3.48
  Sterimol/B4: 6.00089  Sterimol/L: 16.2085 
 
 Surface and Volume Properties
  Accessible surface: 469.544  Positive charged surface: 226.514  Negative charged surface: 243.031  Volume: 209.875
  Hydrophobic surface: 237.505  Hydrophilic surface: 232.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.