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IBS-ZINC02269786

 MMsINC code: MMs01819755
Type: Tautomer
Formula: C19H18Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1nc(N2CCN(CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C19H18Cl2N4/c1-24-8-10-25(11-9-24)19-15-4-2-3-5-17(15)22-18(23-19)14-7-6-13(20)12-16(14)21/h2-7,12H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.287 g/mol  logS: -6.57406  SlogP: 4.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648344  Sterimol/B1: 3.57735  Sterimol/B2: 3.581  Sterimol/B3: 3.94007
  Sterimol/B4: 9.36295  Sterimol/L: 15.544 
 
 Surface and Volume Properties
  Accessible surface: 592.547  Positive charged surface: 354.266  Negative charged surface: 228.867  Volume: 339.25
  Hydrophobic surface: 554.856  Hydrophilic surface: 37.691
 
 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:


MMs01819754
IBS-ZINC02269786