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ASINEX-ZINC00862840

 MMsINC code: MMs00198146
Type: Neutral
Formula: C11H16N2O2
SMILES:   O1CCN(CC1)c1cc([n+]([O-])c(c1)C)C
InChI:   InChI=1/C11H16N2O2/c1-9-7-11(8-10(2)13(9)14)12-3-5-15-6-4-12/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -1.3057  SlogP: 0.77344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613315  Sterimol/B1: 2.34634  Sterimol/B2: 2.73363  Sterimol/B3: 3.34896
  Sterimol/B4: 7.11621  Sterimol/L: 11.7607 
 
 Surface and Volume Properties
  Accessible surface: 417.092  Positive charged surface: 294.664  Negative charged surface: 122.428  Volume: 206.25
  Hydrophobic surface: 363.05  Hydrophilic surface: 54.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.