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ASINEX-ZINC00218830

 MMsINC code: MMs00093772
Type: Neutral
Formula: C12H14N2O
SMILES:   OC(C)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C12H14N2O/c1-3-8-14-11-7-5-4-6-10(11)13-12(14)9(2)15/h3-7,9,15H,1,8H2,2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -2.12487  SlogP: 2.6375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117485  Sterimol/B1: 2.09181  Sterimol/B2: 3.3386  Sterimol/B3: 3.91506
  Sterimol/B4: 6.78139  Sterimol/L: 11.6032 
 
 Surface and Volume Properties
  Accessible surface: 415.095  Positive charged surface: 243.6  Negative charged surface: 171.495  Volume: 209.25
  Hydrophobic surface: 272.768  Hydrophilic surface: 142.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.