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NCID-ZINC01685585

 MMsINC code: MMs02318757
Type: Neutral
Formula: C22H20N6O2
SMILES:   O=C(Nc1cc(ccc1)C(N)=N)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(N)=N
InChI:   InChI=1/C22H20N6O2/c23-19(24)13-4-2-8-17(11-13)27-21(29)15-6-1-7-16(10-15)22(30)28-18-9-3-5-14(12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -6.23062  SlogP: 2.75934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011213  Sterimol/B1: 2.58832  Sterimol/B2: 2.90643  Sterimol/B3: 3.29673
  Sterimol/B4: 8.62504  Sterimol/L: 19.4171 
 
 Surface and Volume Properties
  Accessible surface: 674.027  Positive charged surface: 377.916  Negative charged surface: 296.111  Volume: 371.75
  Hydrophobic surface: 381.971  Hydrophilic surface: 292.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs02318758
NCID-ZINC01685585