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AURORAFEINCHEMIE-ZINC00198526

 MMsINC code: MMs00446226
Type: Neutral
Formula: C18H12N2O2
SMILES:   o1nc(cc1-c1ccccc1)-c1noc(c1)-c1ccccc1
InChI:   InChI=1/C18H12N2O2/c1-3-7-13(8-4-1)17-11-15(19-21-17)16-12-18(22-20-16)14-9-5-2-6-10-14/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.306 g/mol  logS: -5.83192  SlogP: 4.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75082e-07  Sterimol/B1: 2.10048  Sterimol/B2: 2.10087  Sterimol/B3: 3.56599
  Sterimol/B4: 4.05966  Sterimol/L: 19.2413 
 
 Surface and Volume Properties
  Accessible surface: 543.994  Positive charged surface: 255.943  Negative charged surface: 288.051  Volume: 275.75
  Hydrophobic surface: 479.584  Hydrophilic surface: 64.41
 
 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.