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KEYORGANICS-ZINC01396905

 MMsINC code: MMs02103745
Type: Tautomer
Formula: C16H16ClN3
SMILES:   Clc1ccccc1-c1cc(nc(N)c1C#N)C(C)(C)C
InChI:   InChI=1/C16H16ClN3/c1-16(2,3)14-8-11(12(9-18)15(19)20-14)10-6-4-5-7-13(10)17/h4-8H,1-3H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.778 g/mol  logS: -4.58918  SlogP: 4.15338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124369  Sterimol/B1: 2.74467  Sterimol/B2: 2.92074  Sterimol/B3: 4.90411
  Sterimol/B4: 6.73513  Sterimol/L: 13.5925 
 
 Surface and Volume Properties
  Accessible surface: 509.455  Positive charged surface: 286.591  Negative charged surface: 222.013  Volume: 278.375
  Hydrophobic surface: 335.846  Hydrophilic surface: 173.609
 
 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:


MMs02103744
KEYORGANICS-ZINC01396905