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PUBCHEM-ZINC05489613

 MMsINC code: MMs03284603
Type: Neutral
Formula: C23H17N3
SMILES:   n1nn(c2c1cccc2)C(c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H17N3/c1-2-10-18(11-3-1)23(26-22-16-7-6-15-21(22)24-25-26)20-14-8-12-17-9-4-5-13-19(17)20/h1-16,23H/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.41 g/mol  logS: -6.46435  SlogP: 5.3177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355626  Sterimol/B1: 2.54683  Sterimol/B2: 3.53966  Sterimol/B3: 6.05755
  Sterimol/B4: 9.11908  Sterimol/L: 13.5356 
 
 Surface and Volume Properties
  Accessible surface: 576.343  Positive charged surface: 279.015  Negative charged surface: 286.836  Volume: 333.75
  Hydrophobic surface: 535.055  Hydrophilic surface: 41.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.