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ASINEX-ZINC04712995

 MMsINC code: MMs00362446
Type: Neutral
Formula: C21H14Cl2N2O
SMILES:   Clc1ccc(cc1)-c1nc([nH]c1-c1ccc(Cl)cc1)-c1ccc(O)cc1
InChI:   InChI=1/C21H14Cl2N2O/c22-16-7-1-13(2-8-16)19-20(14-3-9-17(23)10-4-14)25-21(24-19)15-5-11-18(26)12-6-15/h1-12,26H,(H,24,25)

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Potential Energy
Epot(MMFF94)=74.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.262 g/mol  logS: -8.57175  SlogP: 6.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400829  Sterimol/B1: 3.08354  Sterimol/B2: 3.2683  Sterimol/B3: 5.12351
  Sterimol/B4: 7.41519  Sterimol/L: 16.398 
 
 Surface and Volume Properties
  Accessible surface: 617.649  Positive charged surface: 283.815  Negative charged surface: 333.834  Volume: 341.375
  Hydrophobic surface: 547.492  Hydrophilic surface: 70.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.