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MDPI-ZINC03846876

 MMsINC code: MMs02180354
Type: Tautomer
Formula: C26H22N4O4
SMILES:   OC=1CC(=O)CCC=1N=Nc1ccc(cc1)\C=C/c1ccc(N=Nc2ccc(O)cc2O)cc1
InChI:   InChI=1/C26H22N4O4/c31-21-11-13-23(25(33)15-21)29-27-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)28-30-24-14-12-22(32)16-26(24)34/h1-11,13,15,31,33-34H,12,14,16H2/b2-1-,29-27+,30-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.486 g/mol  logS: -5.8683  SlogP: 7.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102854  Sterimol/B1: 2.95399  Sterimol/B2: 3.86018  Sterimol/B3: 5.20535
  Sterimol/B4: 10.847  Sterimol/L: 16.2008 
 
 Surface and Volume Properties
  Accessible surface: 755.909  Positive charged surface: 445.496  Negative charged surface: 310.413  Volume: 422.875
  Hydrophobic surface: 579.971  Hydrophilic surface: 175.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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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Parent related molecule:


MMs02180353
MDPI-ZINC03846876