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PUBCHEM-ZINC05197328

 MMsINC code: MMs03223260
Type: Neutral
Formula: C14H16N2O2
SMILES:   [O-][N+]#Cc1c(CC)c(C#[N+][O-])c(cc1CC)CC
InChI:   InChI=1/C14H16N2O2/c1-4-10-7-11(5-2)14(9-16-18)12(6-3)13(10)8-15-17/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -5.72074  SlogP: 3.73132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121504  Sterimol/B1: 2.26972  Sterimol/B2: 2.48921  Sterimol/B3: 4.07656
  Sterimol/B4: 7.77896  Sterimol/L: 12.7464 
 
 Surface and Volume Properties
  Accessible surface: 482.177  Positive charged surface: 364.628  Negative charged surface: 117.548  Volume: 248.125
  Hydrophobic surface: 391.539  Hydrophilic surface: 90.638
 
 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.