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ASINEX-ZINC00103226

 MMsINC code: MMs00075441
Type: Tautomer
Formula: C17H18ClN3
SMILES:   Clc1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)CCC
InChI:   InChI=1/C17H18ClN3/c1-3-5-15-13(4-2)16(14(10-19)17(20)21-15)11-6-8-12(18)9-7-11/h6-9H,3-5H2,1-2H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.805 g/mol  logS: -5.37655  SlogP: 4.37072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131227  Sterimol/B1: 3.2004  Sterimol/B2: 3.33848  Sterimol/B3: 4.37168
  Sterimol/B4: 7.24936  Sterimol/L: 15.0322 
 
 Surface and Volume Properties
  Accessible surface: 540.975  Positive charged surface: 305.291  Negative charged surface: 234.273  Volume: 293.5
  Hydrophobic surface: 361.068  Hydrophilic surface: 179.907
 
 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:


MMs00075440
ASINEX-ZINC00103226