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ASINEX-ZINC04384378

 MMsINC code: MMs00329063
Type: Neutral
Formula: C6H8N2O
SMILES:   O=Cc1n(cnc1)CC
InChI:   InChI=1/C6H8N2O/c1-2-8-5-7-3-6(8)4-9/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.11598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: -0.36935  SlogP: 0.9819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141465  Sterimol/B1: 2.14213  Sterimol/B2: 3.40697  Sterimol/B3: 3.66401
  Sterimol/B4: 4.47614  Sterimol/L: 9.23795 
 
 Surface and Volume Properties
  Accessible surface: 297.56  Positive charged surface: 215.861  Negative charged surface: 81.6982  Volume: 123.125
  Hydrophobic surface: 189.911  Hydrophilic surface: 107.649
 
 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.