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IBS-ZINC04464492

 MMsINC code: MMs01886228
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(ccc1)-c1oc(cc1)\C=N/NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C18H14BrN3O2/c1-12-5-6-14(10-20-12)18(23)22-21-11-16-7-8-17(24-16)13-3-2-4-15(19)9-13/h2-11H,1H3,(H,22,23)/b21-11-

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Potential Energy
Epot(MMFF94)=99.5298 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: 0.00790849  Sterimol/B1: 2.29079  Sterimol/B2: 2.68832  Sterimol/B3: 4.40062
  Sterimol/B4: 8.50748  Sterimol/L: 14.131 
 
 Surface and Volume Properties
  Accessible surface: 572.708  Positive charged surface: 276.941  Negative charged surface: 295.767  Volume: 320.625
  Hydrophobic surface: 479.044  Hydrophilic surface: 93.664
 
 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.