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IBS-ZINC05047143

 MMsINC code: MMs01917377
Type: Neutral
Formula: C15H10N4O5
SMILES:   o1nc(nc1-c1cccc([N+](=O)[O-])c1C)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H10N4O5/c1-9-12(6-3-7-13(9)19(22)23)15-16-14(17-24-15)10-4-2-5-11(8-10)18(20)21/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.268 g/mol  logS: -7.7785  SlogP: 3.52842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404817  Sterimol/B1: 2.44813  Sterimol/B2: 2.50348  Sterimol/B3: 2.58147
  Sterimol/B4: 6.74892  Sterimol/L: 17.5778 
 
 Surface and Volume Properties
  Accessible surface: 525.846  Positive charged surface: 210.143  Negative charged surface: 315.703  Volume: 269.625
  Hydrophobic surface: 318.959  Hydrophilic surface: 206.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.