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SPECS-ZINC00332659

 MMsINC code: MMs03932620
Type: Neutral
Formula: C6H8N2O
SMILES:   [O-][n+]1c(cccc1N)C
InChI:   InChI=1/C6H8N2O/c1-5-3-2-4-6(7)8(5)9/h2-4H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: -0.80556  SlogP: 0.21062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244392  Sterimol/B1: 2.09943  Sterimol/B2: 2.51221  Sterimol/B3: 3.37361
  Sterimol/B4: 5.11825  Sterimol/L: 9.15118 
 
 Surface and Volume Properties
  Accessible surface: 297.045  Positive charged surface: 171.346  Negative charged surface: 125.699  Volume: 122.25
  Hydrophobic surface: 208.636  Hydrophilic surface: 88.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.