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IBS-ZINC04469737

 MMsINC code: MMs01886266
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=N/NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C18H14BrN3O2/c1-12-2-3-14(10-20-12)18(23)22-21-11-16-8-9-17(24-16)13-4-6-15(19)7-5-13/h2-11H,1H3,(H,22,23)/b21-11-

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Potential Energy
Epot(MMFF94)=101.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -5.83054  SlogP: 4.17642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788597  Sterimol/B1: 2.05548  Sterimol/B2: 2.67572  Sterimol/B3: 5.75421
  Sterimol/B4: 8.31656  Sterimol/L: 13.544 
 
 Surface and Volume Properties
  Accessible surface: 574.686  Positive charged surface: 276.582  Negative charged surface: 298.105  Volume: 321.125
  Hydrophobic surface: 480.794  Hydrophilic surface: 93.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.