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PUBCHEM-ZINC04087039

 MMsINC code: MMs03089141
Type: Neutral
Formula: C11H16N2O2
SMILES:   O=[N+]([O-])c1cc(C(C)(C)C)c(N)c(c1)C
InChI:   InChI=1/C11H16N2O2/c1-7-5-8(13(14)15)6-9(10(7)12)11(2,3)4/h5-6H,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -3.76259  SlogP: 2.78292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137386  Sterimol/B1: 2.29367  Sterimol/B2: 3.60849  Sterimol/B3: 3.62585
  Sterimol/B4: 7.76722  Sterimol/L: 10.3171 
 
 Surface and Volume Properties
  Accessible surface: 403.953  Positive charged surface: 222.374  Negative charged surface: 181.579  Volume: 204.25
  Hydrophobic surface: 244.79  Hydrophilic surface: 159.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.