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NCID-ZINC04887489

 MMsINC code: MMs02412832
Type: Neutral
Formula: C18H21N5O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(NC(=O)C)c2nc1
InChI:   InChI=1/C18H21N5O8/c1-8(24)22-16-13-17(20-6-19-16)23(7-21-13)18-15(30-11(4)27)14(29-10(3)26)12(31-18)5-28-9(2)25/h6-7,12,14-15,18H,5H2,1-4H3,(H,19,20,22,24)/t12-,14+,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.393 g/mol  logS: -3.30546  SlogP: 0.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112817  Sterimol/B1: 3.75939  Sterimol/B2: 3.9107  Sterimol/B3: 5.08313
  Sterimol/B4: 8.86937  Sterimol/L: 18.1876 
 
 Surface and Volume Properties
  Accessible surface: 697.029  Positive charged surface: 469.831  Negative charged surface: 227.198  Volume: 373.5
  Hydrophobic surface: 465.069  Hydrophilic surface: 231.96
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.