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NCID-ZINC01723629

 MMsINC code: MMs02347846
Type: Neutral
Formula: C20H20N6O4
SMILES:   OC(=O)c1ccc(N(Cc2nc3c(nc2)cc(nc3NC(=O)C)NC(=O)C)C)cc1
InChI:   InChI=1/C20H20N6O4/c1-11(27)22-17-8-16-18(19(25-17)23-12(2)28)24-14(9-21-16)10-26(3)15-6-4-13(5-7-15)20(29)30/h4-9H,10H2,1-3H3,(H,29,30)(H2,22,23,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.418 g/mol  logS: -2.28499  SlogP: 2.5426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064743  Sterimol/B1: 2.38154  Sterimol/B2: 2.96135  Sterimol/B3: 4.88814
  Sterimol/B4: 8.66063  Sterimol/L: 18.6131 
 
 Surface and Volume Properties
  Accessible surface: 667.968  Positive charged surface: 452.627  Negative charged surface: 215.341  Volume: 368.375
  Hydrophobic surface: 428.913  Hydrophilic surface: 239.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02347847
NCID-ZINC01723629