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ASINEX-ZINC04154671

 MMsINC code: MMs00311317
Type: Neutral
Formula: C22H16Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1Oc2c(C3N1N=C(C3)c1ccccc1)cccc2
InChI:   InChI=1/C22H16Cl2N2O/c23-15-10-11-16(18(24)12-15)22-26-20(17-8-4-5-9-21(17)27-22)13-19(25-26)14-6-2-1-3-7-14/h1-12,20,22H,13H2/t20-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=112.094 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: 0.104967  Sterimol/B1: 3.88918  Sterimol/B2: 4.11521  Sterimol/B3: 5.53798
  Sterimol/B4: 6.82776  Sterimol/L: 16.2377 
 
 Surface and Volume Properties
  Accessible surface: 614.371  Positive charged surface: 287.736  Negative charged surface: 326.635  Volume: 354.75
  Hydrophobic surface: 587.417  Hydrophilic surface: 26.954
 
 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.