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NANOSIN-ZINC01883059

 MMsINC code: MMs02199722
Type: Neutral
Formula: C18H13BrN2O2
SMILES:   Brc1cc(ccc1)\C=N\NC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C18H13BrN2O2/c19-15-7-3-4-12(8-15)11-20-21-18(23)16-9-13-5-1-2-6-14(13)10-17(16)22/h1-11,22H,(H,21,23)/b20-11+

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Potential Energy
Epot(MMFF94)=98.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.218 g/mol  logS: -6.14447  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000855486  Sterimol/B1: 2.10589  Sterimol/B2: 2.27893  Sterimol/B3: 2.48443
  Sterimol/B4: 7.1226  Sterimol/L: 18.4293 
 
 Surface and Volume Properties
  Accessible surface: 590.306  Positive charged surface: 269.088  Negative charged surface: 310.147  Volume: 306.375
  Hydrophobic surface: 479.144  Hydrophilic surface: 111.162
 
 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


MMs02199723
NANOSIN-ZINC01883059