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ASINEX-ZINC00285201

 MMsINC code: MMs00108606
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1c2c(cc1CC(N)(C)C)cccc2
InChI:   InChI=1/C12H16N2/c1-12(2,13)8-10-7-9-5-3-4-6-11(9)14-10/h3-7,14H,8,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.20851  SlogP: 2.44767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965105  Sterimol/B1: 2.55143  Sterimol/B2: 2.66463  Sterimol/B3: 4.1083
  Sterimol/B4: 5.36241  Sterimol/L: 12.5333 
 
 Surface and Volume Properties
  Accessible surface: 405.015  Positive charged surface: 264.764  Negative charged surface: 135.272  Volume: 204.875
  Hydrophobic surface: 300.551  Hydrophilic surface: 104.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00108605
ASINEX-ZINC00285201