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ASINEX-ZINC04309601

 MMsINC code: MMs00323964
Type: Neutral
Formula: C22H16Cl2N2O
SMILES:   Clc1cc(ccc1)C1Oc2c(C3N1N=C(C3)c1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C22H16Cl2N2O/c23-16-10-8-14(9-11-16)19-13-20-18-6-1-2-7-21(18)27-22(26(20)25-19)15-4-3-5-17(24)12-15/h1-12,20,22H,13H2/t20-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=120.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.289 g/mol  logS: -6.67252  SlogP: 6.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843478  Sterimol/B1: 2.55496  Sterimol/B2: 3.35509  Sterimol/B3: 4.32928
  Sterimol/B4: 11.2803  Sterimol/L: 15.4062 
 
 Surface and Volume Properties
  Accessible surface: 611.973  Positive charged surface: 279.482  Negative charged surface: 332.492  Volume: 353.75
  Hydrophobic surface: 592.832  Hydrophilic surface: 19.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.