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ALFAAESAR-ZINC03894741

MMsINC code: MMs00024438

Type: Neutral
Formula: C13H12NO+
SMILES:   O=C(C[n+]1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12NO/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14/h1-10H,11H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.245 g/mol  logS: -2.09561  SlogP: 2.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849356  Sterimol/B1: 3.59343  Sterimol/B2: 3.62255  Sterimol/B3: 3.62264
  Sterimol/B4: 3.88071  Sterimol/L: 14.2128 
 
 Surface and Volume Properties
  Accessible surface: 422.142  Positive charged surface: 252.901  Negative charged surface: 169.241  Volume: 207.25
  Hydrophobic surface: 366.214  Hydrophilic surface: 55.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.