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CHEMSTAR-ZINC04066928

 MMsINC code: MMs01095586
Type: Neutral
Formula: C16H9Br2N3O
SMILES:   Brc1cc(cc(Br)c1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H9Br2N3O/c17-11-6-9(7-12(18)15(11)22)5-10(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,22H,(H,20,21)/b10-5+

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Potential Energy
Epot(MMFF94)=73.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.076 g/mol  logS: -6.08947  SlogP: 4.85768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191057  Sterimol/B1: 3.333  Sterimol/B2: 3.40644  Sterimol/B3: 4.47111
  Sterimol/B4: 4.94083  Sterimol/L: 16.6414 
 
 Surface and Volume Properties
  Accessible surface: 560.377  Positive charged surface: 219.055  Negative charged surface: 341.322  Volume: 303.5
  Hydrophobic surface: 438.652  Hydrophilic surface: 121.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.