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KEYORGANICS-ZINC03469764

 MMsINC code: MMs02113815
Type: Tautomer
Formula: C23H22N6O2
SMILES:   O=C(N\C(=C\Nc1nc(ccn1)C)\C(=O)N\N=C/c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C23H22N6O2/c1-16-8-10-18(11-9-16)14-26-29-22(31)20(15-25-23-24-13-12-17(2)27-23)28-21(30)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,28,30)(H,29,31)(H,24,25,27)/b20-15-,26-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.469 g/mol  logS: -5.93155  SlogP: 2.92704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382311  Sterimol/B1: 3.67137  Sterimol/B2: 3.95767  Sterimol/B3: 5.39802
  Sterimol/B4: 7.5404  Sterimol/L: 18.1629 
 
 Surface and Volume Properties
  Accessible surface: 700.281  Positive charged surface: 420.956  Negative charged surface: 279.324  Volume: 399.875
  Hydrophobic surface: 550.032  Hydrophilic surface: 150.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02113814
KEYORGANICS-ZINC03469764