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ASINEX-ZINC04812231

 MMsINC code: MMs00372077
Type: Neutral
Formula: C22H17ClN2O
SMILES:   Clc1ccc(cc1)C1Oc2c(C3N1N=C(C3)c1ccccc1)cccc2
InChI:   InChI=1/C22H17ClN2O/c23-17-12-10-16(11-13-17)22-25-20(18-8-4-5-9-21(18)26-22)14-19(24-25)15-6-2-1-3-7-15/h1-13,20,22H,14H2/t20-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=120.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.844 g/mol  logS: -5.93823  SlogP: 5.7733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829064  Sterimol/B1: 2.85839  Sterimol/B2: 4.12269  Sterimol/B3: 6.0992
  Sterimol/B4: 8.8532  Sterimol/L: 14.2742 
 
 Surface and Volume Properties
  Accessible surface: 601.537  Positive charged surface: 305.328  Negative charged surface: 296.21  Volume: 338.75
  Hydrophobic surface: 580.889  Hydrophilic surface: 20.648
 
 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.