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NANOSIN-ZINC04751063

 MMsINC code: MMs02212062
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(/C)\c1ccc(OC)cc1OC
InChI:   InChI=1/C17H17BrN2O3/c1-11(15-8-7-14(22-2)10-16(15)23-3)19-20-17(21)12-5-4-6-13(18)9-12/h4-10H,1-3H3,(H,20,21)/b19-11-

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Potential Energy
Epot(MMFF94)=114.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.03546  SlogP: 3.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134819  Sterimol/B1: 2.21675  Sterimol/B2: 2.31373  Sterimol/B3: 5.62658
  Sterimol/B4: 9.75667  Sterimol/L: 14.5342 
 
 Surface and Volume Properties
  Accessible surface: 582.499  Positive charged surface: 341.242  Negative charged surface: 241.257  Volume: 320.125
  Hydrophobic surface: 511.487  Hydrophilic surface: 71.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.