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PUBCHEM-ZINC01734909

 MMsINC code: MMs02819559
Type: Tautomer
Formula: C21H21Cl3N4
SMILES:   Clc1cc(\N=C\c2ccc(N(CCCl)CCCl)cc2)c(N2CC=NC2=C)cc1
InChI:   InChI=1/C21H21Cl3N4/c1-16-25-10-13-28(16)21-7-4-18(24)14-20(21)26-15-17-2-5-19(6-3-17)27(11-8-22)12-9-23/h2-7,10,14-15H,1,8-9,11-13H2/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.786 g/mol  logS: -6.32319  SlogP: 5.7366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670673  Sterimol/B1: 2.41659  Sterimol/B2: 4.92116  Sterimol/B3: 5.72238
  Sterimol/B4: 7.53094  Sterimol/L: 17.5829 
 
 Surface and Volume Properties
  Accessible surface: 704.266  Positive charged surface: 357.404  Negative charged surface: 346.863  Volume: 402.25
  Hydrophobic surface: 458.982  Hydrophilic surface: 245.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02819558
PUBCHEM-ZINC01734909