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PUBCHEM-ZINC05487667

 MMsINC code: MMs03283604
Type: Neutral
Formula: C23H17N3
SMILES:   n1nn(c2c1cccc2)C(c1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H17N3/c1-2-9-18(10-3-1)23(26-22-13-7-6-12-21(22)24-25-26)20-15-14-17-8-4-5-11-19(17)16-20/h1-16,23H/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.651 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: 0.221893  Sterimol/B1: 2.55306  Sterimol/B2: 3.79044  Sterimol/B3: 4.44339
  Sterimol/B4: 9.86799  Sterimol/L: 14.9327 
 
 Surface and Volume Properties
  Accessible surface: 591.053  Positive charged surface: 291.303  Negative charged surface: 288.362  Volume: 334
  Hydrophobic surface: 549.505  Hydrophilic surface: 41.548
 
 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.