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IFLAB-ZINC00195710

 MMsINC code: MMs01977121
Type: Neutral
Formula: C15H11BrN2O
SMILES:   Brc1cc(C)c(\N=C/2\c3c(NC\2=O)cccc3)cc1
InChI:   InChI=1/C15H11BrN2O/c1-9-8-10(16)6-7-12(9)17-14-11-4-2-3-5-13(11)18-15(14)19/h2-8H,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=76.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.17 g/mol  logS: -5.21021  SlogP: 3.83042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634261  Sterimol/B1: 2.13148  Sterimol/B2: 2.53165  Sterimol/B3: 3.79837
  Sterimol/B4: 6.30671  Sterimol/L: 15.5765 
 
 Surface and Volume Properties
  Accessible surface: 487.362  Positive charged surface: 234.853  Negative charged surface: 252.51  Volume: 259.125
  Hydrophobic surface: 420.566  Hydrophilic surface: 66.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.