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PUBCHEM-ZINC05781251

 MMsINC code: MMs03383421
Type: Neutral
Formula: C6H8N2O
SMILES:   Oc1ccc(nc1N)C
InChI:   InChI=1/C6H8N2O/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: -0.11032  SlogP: 0.67782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288366  Sterimol/B1: 2.03124  Sterimol/B2: 2.49483  Sterimol/B3: 3.33543
  Sterimol/B4: 4.74191  Sterimol/L: 9.21296 
 
 Surface and Volume Properties
  Accessible surface: 305.189  Positive charged surface: 204.877  Negative charged surface: 100.312  Volume: 122.125
  Hydrophobic surface: 174.067  Hydrophilic surface: 131.122
 
 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.