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CHEMBLOCK-ZINC06658029

 MMsINC code: MMs00581474
Type: Neutral
Formula: C10H10N2O2
SMILES:   o1nc(-c2ccc(O)cc2)c(c1)CN
InChI:   InChI=1/C10H10N2O2/c11-5-8-6-14-12-10(8)7-1-3-9(13)4-2-7/h1-4,6,13H,5,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.72938  SlogP: 1.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496614  Sterimol/B1: 2.73559  Sterimol/B2: 2.77545  Sterimol/B3: 2.85487
  Sterimol/B4: 5.62662  Sterimol/L: 11.759 
 
 Surface and Volume Properties
  Accessible surface: 377.681  Positive charged surface: 220.317  Negative charged surface: 157.364  Volume: 176.125
  Hydrophobic surface: 234.66  Hydrophilic surface: 143.021
 
 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.