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ENAMINE-ZINC00553138

MMsINC code: MMs01233018

Type: Tautomer
Formula: C12H14N2
SMILES:   n1c2c(n(CC(C)=C)c1C)cccc2
InChI:   InChI=1/C12H14N2/c1-9(2)8-14-10(3)13-11-6-4-5-7-12(11)14/h4-7H,1,8H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -2.20406  SlogP: 3.18722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10703  Sterimol/B1: 2.53842  Sterimol/B2: 3.00601  Sterimol/B3: 3.54534
  Sterimol/B4: 6.97063  Sterimol/L: 11.8048 
 
 Surface and Volume Properties
  Accessible surface: 401.706  Positive charged surface: 236.792  Negative charged surface: 164.915  Volume: 202
  Hydrophobic surface: 331.613  Hydrophilic surface: 70.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01233017
ENAMINE-ZINC00553138