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NCID-ZINC01576215

 MMsINC code: MMs02234822
Type: Tautomer
Formula: C14H19ClN2
SMILES:   ClC(/C(=N/C(C)(C)C)/Nc1ccccc1C)=C
InChI:   InChI=1/C14H19ClN2/c1-10-8-6-7-9-12(10)16-13(11(2)15)17-14(3,4)5/h6-9H,2H2,1,3-5H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.773 g/mol  logS: -4.1509  SlogP: 4.46532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11334  Sterimol/B1: 3.11951  Sterimol/B2: 3.25738  Sterimol/B3: 4.52093
  Sterimol/B4: 6.61686  Sterimol/L: 12.0704 
 
 Surface and Volume Properties
  Accessible surface: 472.884  Positive charged surface: 266.346  Negative charged surface: 206.537  Volume: 254.375
  Hydrophobic surface: 396.011  Hydrophilic surface: 76.873
 
 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:


MMs02234821
NCID-ZINC01576215