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NCID-ZINC05648729

 MMsINC code: MMs02483081
Type: Tautomer
Formula: C13H17ClN2
SMILES:   Clc1ccc(N\C(=N\C(C)(C)C)\C=C)cc1
InChI:   InChI=1/C13H17ClN2/c1-5-12(16-13(2,3)4)15-11-8-6-10(14)7-9-11/h5-9H,1H2,2-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.746 g/mol  logS: -3.89389  SlogP: 4.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112805  Sterimol/B1: 2.45765  Sterimol/B2: 4.15384  Sterimol/B3: 4.69447
  Sterimol/B4: 5.45322  Sterimol/L: 12.8817 
 
 Surface and Volume Properties
  Accessible surface: 468.674  Positive charged surface: 242.778  Negative charged surface: 225.896  Volume: 238.75
  Hydrophobic surface: 361.342  Hydrophilic surface: 107.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02483080
NCID-ZINC05648729