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IBS-ZINC01810508

 MMsINC code: MMs01776244
Type: Neutral
Formula: C21H21N5O6
SMILES:   O(C)c1cc(ccc1OC)C(=O)NCC(=O)N\N=C\1/c2c(N(CC(=O)N)C/1=O)cccc
2
InChI:   InChI=1/C21H21N5O6/c1-31-15-8-7-12(9-16(15)32-2)20(29)23-10-18(28)24-25-19-13-5-3-4-6-14(13)26(21(19)30)11-17(22)27/h3-9H,10-11H2,1-2H3,(H2,22,27)(H,23,29)(H,24,28)/b25-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.428 g/mol  logS: -4.63378  SlogP: -0.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110586  Sterimol/B1: 1.99581  Sterimol/B2: 2.42751  Sterimol/B3: 3.98424
  Sterimol/B4: 8.41101  Sterimol/L: 22.0787 
 
 Surface and Volume Properties
  Accessible surface: 742.178  Positive charged surface: 481.375  Negative charged surface: 260.803  Volume: 391.125
  Hydrophobic surface: 458.329  Hydrophilic surface: 283.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.