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CHEMSTAR-ZINC01087280

 MMsINC code: MMs01077271
Type: Neutral
Formula: C18H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc3c(cc2O)cccc3)c(O)cc1
InChI:   InChI=1/C18H13BrN2O3/c19-14-5-6-16(22)13(7-14)10-20-21-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,22-23H,(H,21,24)/b20-10+

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Potential Energy
Epot(MMFF94)=110.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.217 g/mol  logS: -5.78252  SlogP: 3.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00155486  Sterimol/B1: 2.1745  Sterimol/B2: 2.28369  Sterimol/B3: 2.82948
  Sterimol/B4: 7.13465  Sterimol/L: 18.7509 
 
 Surface and Volume Properties
  Accessible surface: 593.383  Positive charged surface: 287.787  Negative charged surface: 294.525  Volume: 314.125
  Hydrophobic surface: 454.012  Hydrophilic surface: 139.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.