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PUBCHEM-ZINC04976066

 MMsINC code: MMs03186977
Type: Neutral
Formula: C9H8N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\C=C
InChI:   InChI=1/C9H8N4O4/c1-2-5-10-11-8-4-3-7(12(14)15)6-9(8)13(16)17/h2-6,11H,1H2/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.187 g/mol  logS: -3.3157  SlogP: 2.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002978  Sterimol/B1: 2.37295  Sterimol/B2: 2.46563  Sterimol/B3: 3.72157
  Sterimol/B4: 5.58568  Sterimol/L: 15.0095 
 
 Surface and Volume Properties
  Accessible surface: 434.68  Positive charged surface: 169.485  Negative charged surface: 265.195  Volume: 196.625
  Hydrophobic surface: 202.68  Hydrophilic surface: 232
 
 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.