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PUBCHEM-ZINC05285605

 MMsINC code: MMs03233254
Type: Neutral
Formula: C5H8N2O
SMILES:   O(Cn1ccnc1)C
InChI:   InChI=1/C5H8N2O/c1-8-5-7-3-2-6-4-7/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: 0.26875  SlogP: 0.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723507  Sterimol/B1: 2.43352  Sterimol/B2: 3.07228  Sterimol/B3: 3.27662
  Sterimol/B4: 3.92093  Sterimol/L: 10.0748 
 
 Surface and Volume Properties
  Accessible surface: 297.514  Positive charged surface: 248.633  Negative charged surface: 48.8809  Volume: 115.125
  Hydrophobic surface: 239.648  Hydrophilic surface: 57.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.