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PUBCHEM-ZINC06933184

MMsINC code: MMs03906487

Type: Neutral
Formula: C9H13N2O2+
SMILES:   OC(=O)C(N)Cc1ccc[n+](c1)C
InChI:   InChI=1/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: 0.28141  SlogP: -0.17533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703454  Sterimol/B1: 2.32617  Sterimol/B2: 2.8876  Sterimol/B3: 3.18157
  Sterimol/B4: 5.90612  Sterimol/L: 11.6532 
 
 Surface and Volume Properties
  Accessible surface: 383.091  Positive charged surface: 284.726  Negative charged surface: 98.3652  Volume: 178.875
  Hydrophobic surface: 193.235  Hydrophilic surface: 189.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.