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AURORAFEINCHEMIE-ZINC06745632

 MMsINC code: MMs00481061
Type: Neutral
Formula: C19H14BrN3O
SMILES:   Brc1cc(ccc1)-c1nn2C=C(C=Nc2c1)c1ccc(OC)cc1
InChI:   InChI=1/C19H14BrN3O/c1-24-17-7-5-13(6-8-17)15-11-21-19-10-18(22-23(19)12-15)14-3-2-4-16(20)9-14/h2-12H,1H3

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Potential Energy
Epot(MMFF94)=93.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.245 g/mol  logS: -5.91788  SlogP: 5.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228144  Sterimol/B1: 2.60585  Sterimol/B2: 3.21061  Sterimol/B3: 3.86929
  Sterimol/B4: 5.62763  Sterimol/L: 20.3468 
 
 Surface and Volume Properties
  Accessible surface: 610.635  Positive charged surface: 309.462  Negative charged surface: 301.173  Volume: 320.625
  Hydrophobic surface: 540.957  Hydrophilic surface: 69.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.