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MDPI-ZINC03843398

 MMsINC code: MMs02176828
Type: Tautomer
Formula: C8H10N4
SMILES:   NC(=N)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C8H10N4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -2.29064  SlogP: 0.25474  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.20199e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09849  Sterimol/B3: 2.56327
  Sterimol/B4: 6.12153  Sterimol/L: 11.6485 
 
 Surface and Volume Properties
  Accessible surface: 344.738  Positive charged surface: 208.18  Negative charged surface: 136.558  Volume: 159.25
  Hydrophobic surface: 122.598  Hydrophilic surface: 222.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02176827
MDPI-ZINC03843398