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ASINEX-ZINC00091308

 MMsINC code: MMs00073394
Type: Neutral
Formula: C21H16N2O
SMILES:   Oc1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H16N2O/c24-18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16/h1-14,24H,(H,22,23)

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Potential Energy
Epot(MMFF94)=77.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.372 g/mol  logS: -7.10317  SlogP: 5.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340014  Sterimol/B1: 2.78248  Sterimol/B2: 2.86159  Sterimol/B3: 3.3142
  Sterimol/B4: 9.29193  Sterimol/L: 15.3215 
 
 Surface and Volume Properties
  Accessible surface: 571.992  Positive charged surface: 323.579  Negative charged surface: 248.413  Volume: 312.5
  Hydrophobic surface: 499.773  Hydrophilic surface: 72.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.