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NCID-ZINC05103553

 MMsINC code: MMs02439942
Type: Neutral
Formula: C17H22N6O6
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)NCC(OCC)=O
InChI:   InChI=1/C17H22N6O6/c1-4-26-8(24)5-19-15(25)11-10-12(29-17(2,3)28-10)16(27-11)23-7-22-9-13(18)20-6-21-14(9)23/h6-7,10-12,16H,4-5H2,1-3H3,(H,19,25)(H2,18,20,21)/t10-,11-,12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.399 g/mol  logS: -3.62275  SlogP: -0.3992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744186  Sterimol/B1: 3.24584  Sterimol/B2: 3.25274  Sterimol/B3: 4.8155
  Sterimol/B4: 5.68847  Sterimol/L: 20.8894 
 
 Surface and Volume Properties
  Accessible surface: 667.381  Positive charged surface: 496.471  Negative charged surface: 170.91  Volume: 356.25
  Hydrophobic surface: 346.38  Hydrophilic surface: 321.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.