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IBS-ZINC01793689

 MMsINC code: MMs01775216
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(CCC#N)c1ccc(OCCC#N)cc1
InChI:   InChI=1/C12H12N2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h3-6H,1-2,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.00422  SlogP: 2.27157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166225  Sterimol/B1: 2.37488  Sterimol/B2: 2.37728  Sterimol/B3: 2.4202
  Sterimol/B4: 6.54297  Sterimol/L: 16.0773 
 
 Surface and Volume Properties
  Accessible surface: 469.855  Positive charged surface: 295.547  Negative charged surface: 174.308  Volume: 216
  Hydrophobic surface: 295.594  Hydrophilic surface: 174.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.