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CHEMSTAR-ZINC04525847

 MMsINC code: MMs01115236
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cc3c(nc2C)cccc3)c(O)cc1
InChI:   InChI=1/C18H14BrN3O2/c1-11-15(9-12-4-2-3-5-16(12)21-11)18(24)22-20-10-13-8-14(19)6-7-17(13)23/h2-10,23H,1H3,(H,22,24)/b20-10+

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Potential Energy
Epot(MMFF94)=113.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -5.16852  SlogP: 3.77522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00297055  Sterimol/B1: 2.14526  Sterimol/B2: 2.28067  Sterimol/B3: 2.50282
  Sterimol/B4: 8.17522  Sterimol/L: 18.8157 
 
 Surface and Volume Properties
  Accessible surface: 597.314  Positive charged surface: 306.151  Negative charged surface: 285.601  Volume: 317.25
  Hydrophobic surface: 488.202  Hydrophilic surface: 109.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.