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CHEMSTAR-ZINC04554523

 MMsINC code: MMs01118099
Type: Neutral
Formula: C15H10Br2N2O
SMILES:   Brc1cc(C)c(\N=C\2/c3cc(Br)ccc3NC/2=O)cc1
InChI:   InChI=1/C15H10Br2N2O/c1-8-6-9(16)2-4-12(8)18-14-11-7-10(17)3-5-13(11)19-15(14)20/h2-7H,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=85.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.066 g/mol  logS: -6.3006  SlogP: 4.59292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134453  Sterimol/B1: 2.42959  Sterimol/B2: 3.30993  Sterimol/B3: 4.73339
  Sterimol/B4: 7.88996  Sterimol/L: 12.8355 
 
 Surface and Volume Properties
  Accessible surface: 508.242  Positive charged surface: 199.313  Negative charged surface: 308.929  Volume: 286.25
  Hydrophobic surface: 413.712  Hydrophilic surface: 94.53
 
 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.