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CHEMSTAR-ZINC04017054

 MMsINC code: MMs01087856
Type: Neutral
Formula: C10H11N3O6
SMILES:   O(C(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC
InChI:   InChI=1/C10H11N3O6/c1-2-19-10(14)6-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-5,11H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -3.49718  SlogP: 1.478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0126756  Sterimol/B1: 2.43638  Sterimol/B2: 2.49853  Sterimol/B3: 3.42194
  Sterimol/B4: 5.86176  Sterimol/L: 16.4838 
 
 Surface and Volume Properties
  Accessible surface: 477.206  Positive charged surface: 229.78  Negative charged surface: 247.426  Volume: 219
  Hydrophobic surface: 244.7  Hydrophilic surface: 232.506
 
 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.