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NCID-ZINC05104800

 MMsINC code: MMs02441103
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NC(=NC(C)=C1CCO)C
InChI:   InChI=1/C8H12N2O2/c1-5-7(3-4-11)8(12)10-6(2)9-5/h11H,3-4H2,1-2H3,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.66909  SlogP: 0.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855685  Sterimol/B1: 2.17876  Sterimol/B2: 2.81905  Sterimol/B3: 3.04426
  Sterimol/B4: 6.46574  Sterimol/L: 11.6158 
 
 Surface and Volume Properties
  Accessible surface: 363.315  Positive charged surface: 249.532  Negative charged surface: 113.782  Volume: 163.125
  Hydrophobic surface: 227.67  Hydrophilic surface: 135.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.