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CHEMBRIDGE-ZINC00431608

 MMsINC code: MMs00612680
Type: Neutral
Formula: C12H14N2O2
SMILES:   O(CCn1ccnc1)c1cc(OC)ccc1
InChI:   InChI=1/C12H14N2O2/c1-15-11-3-2-4-12(9-11)16-8-7-14-6-5-13-10-14/h2-6,9-10H,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.77821  SlogP: 2.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410512  Sterimol/B1: 3.33569  Sterimol/B2: 3.41225  Sterimol/B3: 3.79098
  Sterimol/B4: 4.5493  Sterimol/L: 15.9245 
 
 Surface and Volume Properties
  Accessible surface: 462.516  Positive charged surface: 345.273  Negative charged surface: 117.243  Volume: 218.875
  Hydrophobic surface: 409.168  Hydrophilic surface: 53.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.