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NCID-ZINC01655497

 MMsINC code: MMs02294099
Type: Neutral
Formula: C8H11N2O2+
SMILES:   OC(=O)CC[n+]1ccccc1N
InChI:   InChI=1/C8H10N2O2/c9-7-3-1-2-5-10(7)6-4-8(11)12/h1-3,5,9H,4,6H2,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: 0.09374  SlogP: 0.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803836  Sterimol/B1: 2.48436  Sterimol/B2: 3.20292  Sterimol/B3: 3.61867
  Sterimol/B4: 4.50526  Sterimol/L: 12.0872 
 
 Surface and Volume Properties
  Accessible surface: 356.911  Positive charged surface: 236.089  Negative charged surface: 120.822  Volume: 160.5
  Hydrophobic surface: 187.731  Hydrophilic surface: 169.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02294100
NCID-ZINC01655497