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NCID-ZINC05106032

 MMsINC code: MMs02442204
Type: Tautomer
Formula: C16H18Cl4N4
SMILES:   Clc1cc2c(nc(nc2NCCC2N(CCC2)C)C(Cl)(Cl)Cl)cc1
InChI:   InChI=1/C16H18Cl4N4/c1-24-8-2-3-11(24)6-7-21-14-12-9-10(17)4-5-13(12)22-15(23-14)16(18,19)20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.16 g/mol  logS: -5.84161  SlogP: 5.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378216  Sterimol/B1: 3.01425  Sterimol/B2: 3.96179  Sterimol/B3: 4.4507
  Sterimol/B4: 8.35952  Sterimol/L: 15.6144 
 
 Surface and Volume Properties
  Accessible surface: 634.653  Positive charged surface: 309.852  Negative charged surface: 319.119  Volume: 345
  Hydrophobic surface: 419.987  Hydrophilic surface: 214.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02442203
NCID-ZINC05106032