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NANOSIN-ZINC04738378

 MMsINC code: MMs02210624
Type: Ionized
Formula: C20H14BrN2O2-
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)/p-1/b23-19-

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Potential Energy
Epot(MMFF94)=88.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.248 g/mol  logS: -6.39385  SlogP: 3.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617912  Sterimol/B1: 3.00275  Sterimol/B2: 3.42065  Sterimol/B3: 3.58213
  Sterimol/B4: 10.8141  Sterimol/L: 14.686 
 
 Surface and Volume Properties
  Accessible surface: 595.415  Positive charged surface: 262.435  Negative charged surface: 332.98  Volume: 336.25
  Hydrophobic surface: 523.47  Hydrophilic surface: 71.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02210623
NANOSIN-ZINC04738378