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APOLLO-ZINC01660393

 MMsINC code: MMs00049687
Type: Neutral
Formula: C9H6N4O2
SMILES:   [O-][n+]1c2c([n+]([O-])c(N)c1C#N)cccc2
InChI:   InChI=1/C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.173 g/mol  logS: -1.88665  SlogP: -0.439516  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.10603e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 4.03964
  Sterimol/B4: 4.96838  Sterimol/L: 11.3158 
 
 Surface and Volume Properties
  Accessible surface: 358.252  Positive charged surface: 167.69  Negative charged surface: 190.562  Volume: 170.5
  Hydrophobic surface: 180.455  Hydrophilic surface: 177.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.