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NCID-ZINC05648731

 MMsINC code: MMs02483083
Type: Tautomer
Formula: C13H17ClN2
SMILES:   Clc1ccccc1N\C(=N\C(C)(C)C)\C=C
InChI:   InChI=1/C13H17ClN2/c1-5-12(16-13(2,3)4)15-11-9-7-6-8-10(11)14/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)=117.647 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: 0.0941365  Sterimol/B1: 2.34314  Sterimol/B2: 3.92798  Sterimol/B3: 4.88515
  Sterimol/B4: 5.77613  Sterimol/L: 12.0497 
 
 Surface and Volume Properties
  Accessible surface: 458.509  Positive charged surface: 237.021  Negative charged surface: 221.488  Volume: 238.125
  Hydrophobic surface: 357.633  Hydrophilic surface: 100.876
 
 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:


MMs02483082
NCID-ZINC05648731