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SIAL-ZINC04582470

 MMsINC code: MMs03924353
Type: Neutral
Formula: C21H15NO
SMILES:   Oc1ccc2c(cccc2)c1\C=N/c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H15NO/c23-21-13-12-16-7-1-3-9-17(16)19(21)14-22-20-11-5-8-15-6-2-4-10-18(15)20/h1-14,23H/b22-14-

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Potential Energy
Epot(MMFF94)=114.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -6.70343  SlogP: 5.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1477  Sterimol/B1: 4.01047  Sterimol/B2: 4.01211  Sterimol/B3: 4.07061
  Sterimol/B4: 4.70741  Sterimol/L: 15.2424 
 
 Surface and Volume Properties
  Accessible surface: 508.412  Positive charged surface: 292.873  Negative charged surface: 202.184  Volume: 297.875
  Hydrophobic surface: 461.397  Hydrophilic surface: 47.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.