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ASINEX-ZINC00758115

 MMsINC code: MMs00157457
Type: Neutral
Formula: C19H16BrCl2N3O2
SMILES:   Brc1ccc(NC(=O)C=2C(NC(=O)N(C)C=2C)c2ccc(Cl)cc2Cl)cc1
InChI:   InChI=1/C19H16BrCl2N3O2/c1-10-16(18(26)23-13-6-3-11(20)4-7-13)17(24-19(27)25(10)2)14-8-5-12(21)9-15(14)22/h3-9,17H,1-2H3,(H,23,26)(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.166 g/mol  logS: -6.5588  SlogP: 5.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129135  Sterimol/B1: 2.3462  Sterimol/B2: 2.93831  Sterimol/B3: 5.26141
  Sterimol/B4: 10.3185  Sterimol/L: 16.0652 
 
 Surface and Volume Properties
  Accessible surface: 618.804  Positive charged surface: 258.714  Negative charged surface: 360.09  Volume: 367.875
  Hydrophobic surface: 536.39  Hydrophilic surface: 82.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.