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PUBCHEM-ZINC00014301

 MMsINC code: MMs02626572
Type: Neutral
Formula: C12H14N2
SMILES:   [nH]1cc(nc1)Cc1cccc(C)c1C
InChI:   InChI=1/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -2.89279  SlogP: 2.61731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160519  Sterimol/B1: 2.56254  Sterimol/B2: 3.01876  Sterimol/B3: 4.00167
  Sterimol/B4: 5.89472  Sterimol/L: 11.8917 
 
 Surface and Volume Properties
  Accessible surface: 404.103  Positive charged surface: 275.236  Negative charged surface: 128.868  Volume: 198
  Hydrophobic surface: 348.568  Hydrophilic surface: 55.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02626573
PUBCHEM-ZINC00014301