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ASINEX-ZINC05003083

 MMsINC code: MMs00432542
Type: Neutral
Formula: C8H4N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1C#C
InChI:   InChI=1/C8H4N2O4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h1,3-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.13 g/mol  logS: -3.85755  SlogP: 1.48431  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.46303e-06  Sterimol/B1: 2.09821  Sterimol/B2: 2.102  Sterimol/B3: 3.20059
  Sterimol/B4: 5.78186  Sterimol/L: 11.8722 
 
 Surface and Volume Properties
  Accessible surface: 355.792  Positive charged surface: 99.9347  Negative charged surface: 255.857  Volume: 155
  Hydrophobic surface: 201.993  Hydrophilic surface: 153.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.