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CHEMSTAR-ZINC04108250

 MMsINC code: MMs01103086
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(cc(OCC)c1O)C1N=C(O)c2c(N1)cccc2
InChI:   InChI=1/C16H15BrN2O3/c1-2-22-13-8-9(7-11(17)14(13)20)15-18-12-6-4-3-5-10(12)16(21)19-15/h3-8,15,18,20H,2H2,1H3,(H,19,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=71.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.14901  SlogP: 4.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179309  Sterimol/B1: 3.58016  Sterimol/B2: 3.84409  Sterimol/B3: 5.14456
  Sterimol/B4: 8.05719  Sterimol/L: 13.8645 
 
 Surface and Volume Properties
  Accessible surface: 548.949  Positive charged surface: 314.085  Negative charged surface: 234.864  Volume: 295.75
  Hydrophobic surface: 396.458  Hydrophilic surface: 152.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.