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MDPI-ZINC03843104

 MMsINC code: MMs02176578
Type: Neutral
Formula: C5H8N4O2
SMILES:   ON(O)c1ccc(nc1)NN
InChI:   InChI=1/C5H8N4O2/c6-8-5-2-1-4(3-7-5)9(10)11/h1-3,10-11H,6H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: 0.53353  SlogP: -0.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00344872  Sterimol/B1: 2.097  Sterimol/B2: 2.19229  Sterimol/B3: 2.55579
  Sterimol/B4: 4.85537  Sterimol/L: 11.6352 
 
 Surface and Volume Properties
  Accessible surface: 328.743  Positive charged surface: 223.119  Negative charged surface: 105.624  Volume: 135
  Hydrophobic surface: 121.937  Hydrophilic surface: 206.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.