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NCID-ZINC01609139

 MMsINC code: MMs02260426
Type: Neutral
Formula: C6H4N6O
SMILES:   O=C(n1nc(C#N)c(C#N)c1N)N
InChI:   InChI=1/C6H4N6O/c7-1-3-4(2-8)11-12(5(3)9)6(10)13/h9H2,(H2,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.139 g/mol  logS: -0.93637  SlogP: -0.864532  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.50343e-06  Sterimol/B1: 2.09571  Sterimol/B2: 2.10264  Sterimol/B3: 3.29627
  Sterimol/B4: 5.89751  Sterimol/L: 10.8815 
 
 Surface and Volume Properties
  Accessible surface: 349.967  Positive charged surface: 179.692  Negative charged surface: 170.276  Volume: 147.75
  Hydrophobic surface: 16.8481  Hydrophilic surface: 333.1189
 
 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.