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CHEMSTAR-ZINC01750027

 MMsINC code: MMs01079109
Type: Neutral
Formula: C15H12N4O6
SMILES:   O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1C
InChI:   InChI=1/C15H12N4O6/c1-9-4-2-3-5-13(9)15(21)17-16-14(20)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-8H,1H3,(H,16,20)(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.283 g/mol  logS: -5.63778  SlogP: 1.88622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265059  Sterimol/B1: 2.07976  Sterimol/B2: 2.48853  Sterimol/B3: 3.17839
  Sterimol/B4: 7.11029  Sterimol/L: 17.7177 
 
 Surface and Volume Properties
  Accessible surface: 552.952  Positive charged surface: 218.08  Negative charged surface: 334.872  Volume: 285.625
  Hydrophobic surface: 307.338  Hydrophilic surface: 245.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.