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MDPI-ZINC02800011

 MMsINC code: MMs02176356
Type: Neutral
Formula: C6H8N6
SMILES:   n1cnc2n(ncc2c1NN)C
InChI:   InChI=1/C6H8N6/c1-12-6-4(2-10-12)5(11-7)8-3-9-6/h2-3H,7H2,1H3,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -1.24104  SlogP: 0.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157837  Sterimol/B1: 2.21521  Sterimol/B2: 2.51936  Sterimol/B3: 4.13209
  Sterimol/B4: 4.80329  Sterimol/L: 11.4183 
 
 Surface and Volume Properties
  Accessible surface: 345.597  Positive charged surface: 279.21  Negative charged surface: 60.8268  Volume: 147.625
  Hydrophobic surface: 169.012  Hydrophilic surface: 176.585
 
 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.