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NCID-ZINC05030515

 MMsINC code: MMs02430603
Type: Neutral
Formula: C18H22N6O9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1NC(=O)
C)N
InChI:   InChI=1/C18H22N6O9/c1-6(25)20-18-21-11-14(22-17(19)23-15(11)29)24(18)16-13(32-9(4)28)12(31-8(3)27)10(33-16)5-30-7(2)26/h10,12-13,16H,5H2,1-4H3,(H,20,21,25)(H3,19,22,23,29)/t10-,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.407 g/mol  logS: -3.33106  SlogP: -1.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186811  Sterimol/B1: 2.75641  Sterimol/B2: 5.93203  Sterimol/B3: 6.63954
  Sterimol/B4: 7.10829  Sterimol/L: 15.7652 
 
 Surface and Volume Properties
  Accessible surface: 705.769  Positive charged surface: 431.954  Negative charged surface: 273.815  Volume: 389.25
  Hydrophobic surface: 391.552  Hydrophilic surface: 314.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.