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IBS-ZINC02322994

 MMsINC code: MMs01832098
Type: Neutral
Formula: C18H14BrN3O
SMILES:   Brc1ccc(cc1)-c1[nH]nc(NC(=O)\C=C\c2ccccc2)c1
InChI:   InChI=1/C18H14BrN3O/c19-15-9-7-14(8-10-15)16-12-17(22-21-16)20-18(23)11-6-13-4-2-1-3-5-13/h1-12H,(H2,20,21,22,23)/b11-6+

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Potential Energy
Epot(MMFF94)=58.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.234 g/mol  logS: -6.09356  SlogP: 4.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.20069e-07  Sterimol/B1: 2.16354  Sterimol/B2: 2.16845  Sterimol/B3: 4.45128
  Sterimol/B4: 5.15428  Sterimol/L: 20.244 
 
 Surface and Volume Properties
  Accessible surface: 594.005  Positive charged surface: 255.596  Negative charged surface: 338.409  Volume: 313.375
  Hydrophobic surface: 475.757  Hydrophilic surface: 118.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.