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NCID-ZINC01765974

 MMsINC code: MMs02369717
Type: Tautomer
Formula: C23H27N7O6
SMILES:   O=C1N(C)C(=N)N(c2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC
)=O)C
InChI:   InChI=1/C23H27N7O6/c1-29-19-18(21(33)30(2)23(29)24)27-15(12-26-19)11-25-14-7-5-13(6-8-14)20(32)28-16(22(34)36-4)9-10-17(31)35-3/h5-8,12,16,24-25H,9-11H2,1-4H3,(H,28,32)/b24-23-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.512 g/mol  logS: -2.63802  SlogP: 1.03627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311766  Sterimol/B1: 2.62529  Sterimol/B2: 4.10605  Sterimol/B3: 5.16171
  Sterimol/B4: 9.45498  Sterimol/L: 22.4439 
 
 Surface and Volume Properties
  Accessible surface: 834.499  Positive charged surface: 623.234  Negative charged surface: 211.264  Volume: 450.875
  Hydrophobic surface: 592.982  Hydrophilic surface: 241.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02369716
NCID-ZINC01765974