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ASINEX-ZINC01723508

 MMsINC code: MMs00255917
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)c1ccccc1NCCC#N
InChI:   InChI=1/C10H10N2O2/c11-6-3-7-12-9-5-2-1-4-8(9)10(13)14/h1-2,4-5,12H,3,7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.41003  SlogP: 1.71038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197634  Sterimol/B1: 2.44356  Sterimol/B2: 2.46445  Sterimol/B3: 3.2942
  Sterimol/B4: 6.49536  Sterimol/L: 12.7071 
 
 Surface and Volume Properties
  Accessible surface: 396.816  Positive charged surface: 240.539  Negative charged surface: 156.277  Volume: 182.625
  Hydrophobic surface: 219.536  Hydrophilic surface: 177.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00255918
ASINEX-ZINC01723508