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NCID-ZINC01679613

 MMsINC code: MMs02314189
Type: Tautomer
Formula: C12H14N2
SMILES:   [nH]1cccc1CNCc1ccccc1
InChI:   InChI=1/C12H14N2/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13-14H,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -1.48942  SlogP: 2.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109754  Sterimol/B1: 2.16558  Sterimol/B2: 3.58953  Sterimol/B3: 3.78266
  Sterimol/B4: 4.55385  Sterimol/L: 13.4522 
 
 Surface and Volume Properties
  Accessible surface: 434.504  Positive charged surface: 265.663  Negative charged surface: 168.841  Volume: 204.25
  Hydrophobic surface: 352.701  Hydrophilic surface: 81.803
 
 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:


MMs02314188
NCID-ZINC01679613