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NANOSIN-ZINC01922715

 MMsINC code: MMs02200169
Type: Neutral
Formula: C20H15BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C20H15BrN2O2/c21-18-10-11-19(24)17(12-18)13-22-23-20(25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,24H,(H,23,25)/b22-13+

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Potential Energy
Epot(MMFF94)=119.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.256 g/mol  logS: -6.69297  SlogP: 4.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000601155  Sterimol/B1: 2.15103  Sterimol/B2: 2.18104  Sterimol/B3: 4.22753
  Sterimol/B4: 4.88768  Sterimol/L: 21.1272 
 
 Surface and Volume Properties
  Accessible surface: 629.595  Positive charged surface: 281.556  Negative charged surface: 336.968  Volume: 337.5
  Hydrophobic surface: 526.095  Hydrophilic surface: 103.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.