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PUBCHEM-ZINC00410099

 MMsINC code: MMs02678273
Type: Neutral
Formula: C7H9N2O2+
SMILES:   Oc1ccc[n+](C)c1C(=O)N
InChI:   InChI=1/C7H8N2O2/c1-9-4-2-3-5(10)6(9)7(8)11/h2-4H,1H3,(H2-,8,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.161 g/mol  logS: -0.03945  SlogP: -0.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122523  Sterimol/B1: 2.38655  Sterimol/B2: 2.90546  Sterimol/B3: 3.18505
  Sterimol/B4: 6.32962  Sterimol/L: 9.55658 
 
 Surface and Volume Properties
  Accessible surface: 331.198  Positive charged surface: 236.765  Negative charged surface: 94.4335  Volume: 142.5
  Hydrophobic surface: 148.428  Hydrophilic surface: 182.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.