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NANOSIN-ZINC04738378

 MMsINC code: MMs02210623
Type: Neutral
Formula: C20H15BrN2O2
SMILES:   Brc1ccc(cc1)\C(=N\Nc1ccccc1C(O)=O)\c1ccccc1
InChI:   InChI=1/C20H15BrN2O2/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23-22-18-9-5-4-8-17(18)20(24)25/h1-13,22H,(H,24,25)/b23-19-

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Potential Energy
Epot(MMFF94)=107.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.256 g/mol  logS: -6.1334  SlogP: 5.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035238  Sterimol/B1: 2.81577  Sterimol/B2: 3.23717  Sterimol/B3: 3.45868
  Sterimol/B4: 10.4748  Sterimol/L: 14.4588 
 
 Surface and Volume Properties
  Accessible surface: 596.257  Positive charged surface: 281.952  Negative charged surface: 314.305  Volume: 337.25
  Hydrophobic surface: 514.305  Hydrophilic surface: 81.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02210624
NANOSIN-ZINC04738378