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CHEMBLOCK-ZINC00079476

 MMsINC code: MMs00494522
Type: Tautomer
Formula: C17H18ClN3
SMILES:   Clc1ccccc1-c1c(C)c(nc(N)c1C#N)CC(C)C
InChI:   InChI=1/C17H18ClN3/c1-10(2)8-15-11(3)16(13(9-19)17(20)21-15)12-6-4-5-7-14(12)18/h4-7,10H,8H2,1-3H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.805 g/mol  logS: -5.37655  SlogP: 4.36277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127394  Sterimol/B1: 2.37435  Sterimol/B2: 4.09408  Sterimol/B3: 4.53834
  Sterimol/B4: 7.54553  Sterimol/L: 13.793 
 
 Surface and Volume Properties
  Accessible surface: 527.907  Positive charged surface: 297.955  Negative charged surface: 229.389  Volume: 296.25
  Hydrophobic surface: 361.124  Hydrophilic surface: 166.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00494521
CHEMBLOCK-ZINC00079476