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NANOSIN-ZINC01921422

 MMsINC code: MMs02200056
Type: Neutral
Formula: C16H25BrN2O2
SMILES:   Brc1ccccc1NNC(=O)C(O)(CCCC)CCCC
InChI:   InChI=1/C16H25BrN2O2/c1-3-5-11-16(21,12-6-4-2)15(20)19-18-14-10-8-7-9-13(14)17/h7-10,18,21H,3-6,11-12H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.292 g/mol  logS: -5.29095  SlogP: 4.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800486  Sterimol/B1: 3.18584  Sterimol/B2: 4.11918  Sterimol/B3: 5.20098
  Sterimol/B4: 7.52291  Sterimol/L: 17.0743 
 
 Surface and Volume Properties
  Accessible surface: 603.668  Positive charged surface: 355.221  Negative charged surface: 248.447  Volume: 324.75
  Hydrophobic surface: 494.286  Hydrophilic surface: 109.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.