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PUBCHEM-ZINC01092385

 MMsINC code: MMs02768066
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1ccccc1-n1cccc1
InChI:   InChI=1/C18H14BrN3O2/c19-15-11-13(7-8-17(15)23)12-20-21-18(24)14-5-1-2-6-16(14)22-9-3-4-10-22/h1-12,23H,(H,21,24)/b20-12+

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Potential Energy
Epot(MMFF94)=121.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -4.42768  SlogP: 3.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184313  Sterimol/B1: 2.56054  Sterimol/B2: 3.09697  Sterimol/B3: 3.42397
  Sterimol/B4: 8.68293  Sterimol/L: 16.5931 
 
 Surface and Volume Properties
  Accessible surface: 605.976  Positive charged surface: 300.264  Negative charged surface: 305.712  Volume: 320.375
  Hydrophobic surface: 482.807  Hydrophilic surface: 123.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.