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NCID-ZINC01576218

 MMsINC code: MMs02234826
Type: Tautomer
Formula: C13H17ClN2
SMILES:   ClC(/C(=N/C(C)C)/Nc1ccccc1C)=C
InChI:   InChI=1/C13H17ClN2/c1-9(2)15-13(11(4)14)16-12-8-6-5-7-10(12)3/h5-9H,4H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.746 g/mol  logS: -3.82369  SlogP: 4.07522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122726  Sterimol/B1: 3.4469  Sterimol/B2: 3.52949  Sterimol/B3: 4.57289
  Sterimol/B4: 6.52535  Sterimol/L: 11.8673 
 
 Surface and Volume Properties
  Accessible surface: 469.817  Positive charged surface: 259.066  Negative charged surface: 210.751  Volume: 243.75
  Hydrophobic surface: 393.794  Hydrophilic surface: 76.023
 
 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:


MMs02234825
NCID-ZINC01576218