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ACROSORGANICS-ZINC01873125

 MMsINC code: MMs00012201
Type: Neutral
Formula: C20H12N2
SMILES:   n1c2c(nc3c1cc1c(c3)cccc1)cc1c(c2)cccc1
InChI:   InChI=1/C20H12N2/c1-2-6-14-10-18-17(9-13(14)5-1)21-19-11-15-7-3-4-8-16(15)12-20(19)22-18/h1-12H

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Potential Energy
Epot(MMFF94)=97.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.33 g/mol  logS: -6.25532  SlogP: 5.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.66355e-07  Sterimol/B1: 2.09796  Sterimol/B2: 2.09941  Sterimol/B3: 3.302
  Sterimol/B4: 4.69865  Sterimol/L: 16.7801 
 
 Surface and Volume Properties
  Accessible surface: 517.164  Positive charged surface: 255.608  Negative charged surface: 239.414  Volume: 278.375
  Hydrophobic surface: 466.305  Hydrophilic surface: 50.859
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00012202
ACROSORGANICS-ZINC01873125