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CHEMBRIDGE-ZINC00055466

 MMsINC code: MMs00585116
Type: Neutral
Formula: C12H14N2O2
SMILES:   o1c(nnc1-c1occc1)C1CCCCC1
InChI:   InChI=1/C12H14N2O2/c1-2-5-9(6-3-1)11-13-14-12(16-11)10-7-4-8-15-10/h4,7-9H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -4.75881  SlogP: 3.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700036  Sterimol/B1: 3.32564  Sterimol/B2: 3.62284  Sterimol/B3: 3.62654
  Sterimol/B4: 3.62655  Sterimol/L: 15.1106 
 
 Surface and Volume Properties
  Accessible surface: 443.1  Positive charged surface: 268.654  Negative charged surface: 174.447  Volume: 213
  Hydrophobic surface: 368.397  Hydrophilic surface: 74.703
 
 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.