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IFLAB-ZINC00149826

 MMsINC code: MMs01976057
Type: Tautomer
Formula: C19H19ClN4
SMILES:   Clc1cc(ccc1)-c1nc(N2CCN(CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C19H19ClN4/c1-23-9-11-24(12-10-23)19-16-7-2-3-8-17(16)21-18(22-19)14-5-4-6-15(20)13-14/h2-8,13H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.842 g/mol  logS: -5.83977  SlogP: 3.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655039  Sterimol/B1: 3.57695  Sterimol/B2: 3.58057  Sterimol/B3: 4.85559
  Sterimol/B4: 9.31125  Sterimol/L: 15.1309 
 
 Surface and Volume Properties
  Accessible surface: 590.206  Positive charged surface: 370.425  Negative charged surface: 210.367  Volume: 327.5
  Hydrophobic surface: 551.466  Hydrophilic surface: 38.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01976056
IFLAB-ZINC00149826