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ALFAAESAR-ZINC00106609

 MMsINC code: MMs00019626
Type: Neutral
Formula: C12H12N2O2
SMILES:   O=[N+]([O-])c1ccc(-n2c(ccc2C)C)cc1
InChI:   InChI=1/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.96298  SlogP: 3.00234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118066  Sterimol/B1: 2.19738  Sterimol/B2: 2.72878  Sterimol/B3: 3.70614
  Sterimol/B4: 7.18277  Sterimol/L: 12.5071 
 
 Surface and Volume Properties
  Accessible surface: 420.527  Positive charged surface: 208.296  Negative charged surface: 212.232  Volume: 208.5
  Hydrophobic surface: 330.828  Hydrophilic surface: 89.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.