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APOLLO-ZINC02567017

 MMsINC code: MMs00054251
Type: Neutral
Formula: C6H6N8
SMILES:   n1ncn(N)c1-n1ncc(C#N)c1N
InChI:   InChI=1/C6H6N8/c7-1-4-2-11-14(5(4)8)6-12-10-3-13(6)9/h2-3H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.17 g/mol  logS: -1.10203  SlogP: -1.36852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0086742  Sterimol/B1: 2.097  Sterimol/B2: 2.21497  Sterimol/B3: 2.45421
  Sterimol/B4: 5.54415  Sterimol/L: 12.621 
 
 Surface and Volume Properties
  Accessible surface: 364.598  Positive charged surface: 234.359  Negative charged surface: 130.238  Volume: 161
  Hydrophobic surface: 130.141  Hydrophilic surface: 234.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.