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PUBCHEM-ZINC05162226

 MMsINC code: MMs03217695
Type: Neutral
Formula: C9H8N2O2
SMILES:   OC(=O)c1ccccc1NCC#N
InChI:   InChI=1/C9H8N2O2/c10-5-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,11H,6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.52811  SlogP: 1.32028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156629  Sterimol/B1: 2.25511  Sterimol/B2: 2.48633  Sterimol/B3: 3.35335
  Sterimol/B4: 6.47473  Sterimol/L: 11.5103 
 
 Surface and Volume Properties
  Accessible surface: 366.974  Positive charged surface: 210.211  Negative charged surface: 156.763  Volume: 164.375
  Hydrophobic surface: 181.054  Hydrophilic surface: 185.92
 
 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


MMs03217696
PUBCHEM-ZINC05162226