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MDPI-ZINC03852596

 MMsINC code: MMs02183984
Type: Neutral
Formula: C6H4N6
SMILES:   [nH]1nc(c2c1ncnc2N)C#N
InChI:   InChI=1/C6H4N6/c7-1-3-4-5(8)9-2-10-6(4)12-11-3/h2H,(H3,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.14 g/mol  logS: -1.87095  SlogP: -0.193216  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.34421e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 3.54172
  Sterimol/B4: 5.23346  Sterimol/L: 10.5533 
 
 Surface and Volume Properties
  Accessible surface: 311.794  Positive charged surface: 195.162  Negative charged surface: 110.789  Volume: 136
  Hydrophobic surface: 42.3103  Hydrophilic surface: 269.4837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.