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NCID-ZINC05538916

 MMsINC code: MMs02471038
Type: Neutral
Formula: C20H25N5O9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1CC(OCC)=O
InChI:   InChI=1/C20H25N5O9/c1-5-30-14(29)6-13-24-15-18(21)22-8-23-19(15)25(13)20-17(33-11(4)28)16(32-10(3)27)12(34-20)7-31-9(2)26/h8,12,16-17,20H,5-7H2,1-4H3,(H2,21,22,23)/t12-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.446 g/mol  logS: -3.41912  SlogP: -0.06653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.282954  Sterimol/B1: 3.62851  Sterimol/B2: 4.80268  Sterimol/B3: 6.65625
  Sterimol/B4: 8.79224  Sterimol/L: 16.555 
 
 Surface and Volume Properties
  Accessible surface: 758.536  Positive charged surface: 511.66  Negative charged surface: 246.876  Volume: 416.75
  Hydrophobic surface: 461.091  Hydrophilic surface: 297.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.