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PUBCHEM-ZINC06878736

 MMsINC code: MMs03885797
Type: Neutral
Formula: C17H22Cl2N6O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NCCOc1nc(nc(n1)N(C)C)N(C)C
InChI:   InChI=1/C17H22Cl2N6O3/c1-24(2)15-21-16(25(3)4)23-17(22-15)27-8-7-20-14(26)10-28-13-6-5-11(18)9-12(13)19/h5-6,9H,7-8,10H2,1-4H3,(H,20,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.308 g/mol  logS: -5.64649  SlogP: 1.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530917  Sterimol/B1: 2.79446  Sterimol/B2: 3.84093  Sterimol/B3: 5.3825
  Sterimol/B4: 7.36617  Sterimol/L: 20.281 
 
 Surface and Volume Properties
  Accessible surface: 729.515  Positive charged surface: 508.33  Negative charged surface: 221.185  Volume: 382.75
  Hydrophobic surface: 626.362  Hydrophilic surface: 103.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.