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PUBCHEM-ZINC04823604

 MMsINC code: MMs03175497
Type: Neutral
Formula: C16H16N6O5
SMILES:   O1C(COC(=O)c2cccnc2)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C16H16N6O5/c17-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-16(25)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,15,23-24H,5H2,(H2,17,19,20)/t9-,11+,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.341 g/mol  logS: -2.08315  SlogP: -0.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669108  Sterimol/B1: 3.00585  Sterimol/B2: 3.17744  Sterimol/B3: 4.26199
  Sterimol/B4: 6.83459  Sterimol/L: 17.7954 
 
 Surface and Volume Properties
  Accessible surface: 611.956  Positive charged surface: 465.597  Negative charged surface: 146.36  Volume: 317.875
  Hydrophobic surface: 329.101  Hydrophilic surface: 282.855
 
 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: 1
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Ions/Tautomers related molecules


MMs03175498
PUBCHEM-ZINC04823604