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ASINEX-ZINC00508164

 MMsINC code: MMs00137606
Type: Neutral
Formula: C12H10N2O2
SMILES:   o1nc(cc1C#N)-c1ccc(OCC)cc1
InChI:   InChI=1/C12H10N2O2/c1-2-15-10-5-3-9(4-6-10)12-7-11(8-13)16-14-12/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -3.30785  SlogP: 2.61198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923403  Sterimol/B1: 2.3746  Sterimol/B2: 2.3762  Sterimol/B3: 3.1782
  Sterimol/B4: 4.56672  Sterimol/L: 16.0317 
 
 Surface and Volume Properties
  Accessible surface: 439.451  Positive charged surface: 243.135  Negative charged surface: 196.316  Volume: 204.875
  Hydrophobic surface: 292.911  Hydrophilic surface: 146.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.