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NANOSIN-ZINC00177253

 MMsINC code: MMs02190261
Type: Neutral
Formula: C21H15NO2
SMILES:   O1C(=N\C(=C/c2c3c(ccc2)cccc3)\C1=O)c1cc(ccc1)C
InChI:   InChI=1/C21H15NO2/c1-14-6-4-10-17(12-14)20-22-19(21(23)24-20)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-13H,1H3/b19-13+

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Potential Energy
Epot(MMFF94)=104.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -7.40881  SlogP: 4.49272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276941  Sterimol/B1: 2.53864  Sterimol/B2: 3.6962  Sterimol/B3: 3.97805
  Sterimol/B4: 5.83616  Sterimol/L: 17.7927 
 
 Surface and Volume Properties
  Accessible surface: 561.631  Positive charged surface: 302.162  Negative charged surface: 249.089  Volume: 306.375
  Hydrophobic surface: 496.344  Hydrophilic surface: 65.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.