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PUBCHEM-ZINC05284988

 MMsINC code: MMs03232819
Type: Neutral
Formula: C11H14N2
SMILES:   N(C(C(C)C)C#N)c1ccccc1
InChI:   InChI=1/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.28946  SlogP: 2.64668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111058  Sterimol/B1: 2.19437  Sterimol/B2: 2.43415  Sterimol/B3: 5.04254
  Sterimol/B4: 5.53839  Sterimol/L: 12.3941 
 
 Surface and Volume Properties
  Accessible surface: 404.749  Positive charged surface: 228.964  Negative charged surface: 175.785  Volume: 192.625
  Hydrophobic surface: 293.458  Hydrophilic surface: 111.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.