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PUBCHEM-ZINC05380699

 MMsINC code: MMs03252669
Type: Tautomer
Formula: C12H12N2
SMILES:   N=C(C(C(=C)c1ccccc1)C#N)C
InChI:   InChI=1/C12H12N2/c1-9(12(8-13)10(2)14)11-6-4-3-5-7-11/h3-7,12,14H,1H2,2H3/b14-10-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.242 g/mol  logS: -2.85103  SlogP: 2.87925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283065  Sterimol/B1: 2.57182  Sterimol/B2: 3.47502  Sterimol/B3: 4.83763
  Sterimol/B4: 4.9511  Sterimol/L: 11.3499 
 
 Surface and Volume Properties
  Accessible surface: 397.057  Positive charged surface: 205.511  Negative charged surface: 191.546  Volume: 197.875
  Hydrophobic surface: 282.868  Hydrophilic surface: 114.189
 
 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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Parent related molecule:


MMs03252668
PUBCHEM-ZINC05380699