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PUBCHEM-ZINC05933042

 MMsINC code: MMs03450985
Type: Neutral
Formula: C11H8N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1C=CC(=N)C=C1
InChI:   InChI=1/C11H8N4O4/c12-8-3-5-13(6-4-8)10-2-1-9(14(16)17)7-11(10)15(18)19/h1-7,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.209 g/mol  logS: -4.11884  SlogP: 2.37017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104035  Sterimol/B1: 2.46977  Sterimol/B2: 3.60491  Sterimol/B3: 3.75935
  Sterimol/B4: 6.67561  Sterimol/L: 14.002 
 
 Surface and Volume Properties
  Accessible surface: 436.05  Positive charged surface: 177.044  Negative charged surface: 259.007  Volume: 214.375
  Hydrophobic surface: 224.983  Hydrophilic surface: 211.067
 
 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.