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ASINEX-ZINC04006339

 MMsINC code: MMs00295698
Type: Neutral
Formula: C11H14N2O2
SMILES:   o1nc(C)c(Cc2c(noc2C)C)c1C
InChI:   InChI=1/C11H14N2O2/c1-6-10(8(3)14-12-6)5-11-7(2)13-15-9(11)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.73407  SlogP: 2.48705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130194  Sterimol/B1: 2.87441  Sterimol/B2: 3.26085  Sterimol/B3: 3.34001
  Sterimol/B4: 6.34056  Sterimol/L: 9.4463 
 
 Surface and Volume Properties
  Accessible surface: 386.006  Positive charged surface: 206.958  Negative charged surface: 179.048  Volume: 200
  Hydrophobic surface: 323.732  Hydrophilic surface: 62.274
 
 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.