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ASINEX-ZINC02811174

 MMsINC code: MMs00278310
Type: Neutral
Formula: C18H13BrClNO
SMILES:   Brc1ccc(\N=C\c2c3c(cccc3)c(OC)cc2)cc1Cl
InChI:   InChI=1/C18H13BrClNO/c1-22-18-9-6-12(14-4-2-3-5-15(14)18)11-21-13-7-8-16(19)17(20)10-13/h2-11H,1H3/b21-11+

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Potential Energy
Epot(MMFF94)=98.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.665 g/mol  logS: -7.06256  SlogP: 6.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310317  Sterimol/B1: 2.80353  Sterimol/B2: 2.93365  Sterimol/B3: 4.0059
  Sterimol/B4: 7.04609  Sterimol/L: 17.8511 
 
 Surface and Volume Properties
  Accessible surface: 579.082  Positive charged surface: 274.603  Negative charged surface: 292.551  Volume: 307.125
  Hydrophobic surface: 560.286  Hydrophilic surface: 18.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.