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PUBCHEM-ZINC05440266

 MMsINC code: MMs03269716
Type: Neutral
Formula: C14H20Cl3N5O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCCCON\C(=N\C(=N/C(C)C)\N)\N
InChI:   InChI=1/C14H20Cl3N5O2/c1-8(2)20-13(18)21-14(19)22-24-5-3-4-23-12-7-10(16)9(15)6-11(12)17/h6-8H,3-5H2,1-2H3,(H5,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.706 g/mol  logS: -5.39272  SlogP: 2.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674428  Sterimol/B1: 2.43232  Sterimol/B2: 4.00344  Sterimol/B3: 6.11594
  Sterimol/B4: 6.57581  Sterimol/L: 19.8212 
 
 Surface and Volume Properties
  Accessible surface: 673.016  Positive charged surface: 369.686  Negative charged surface: 303.33  Volume: 339.375
  Hydrophobic surface: 476.687  Hydrophilic surface: 196.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.