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ASINEX-ZINC00366383

 MMsINC code: MMs00124886
Type: Neutral
Formula: C5H8N4O
SMILES:   O(C)c1ncnc(N)c1N
InChI:   InChI=1/C5H8N4O/c1-10-5-3(6)4(7)8-2-9-5/h2H,6H2,1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.4024  SlogP: -0.3504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176014  Sterimol/B1: 2.37475  Sterimol/B2: 2.37535  Sterimol/B3: 3.49777
  Sterimol/B4: 5.00503  Sterimol/L: 10.2804 
 
 Surface and Volume Properties
  Accessible surface: 310.519  Positive charged surface: 264.505  Negative charged surface: 46.014  Volume: 127
  Hydrophobic surface: 120.081  Hydrophilic surface: 190.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.