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PUBCHEM-ZINC04823841

MMsINC code: MMs03175562

Type: Neutral
Formula: C16H19N5O7
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C16H19N5O7/c1-7(22)26-10-4-25-16(13(28-9(3)24)12(10)27-8(2)23)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3,(H2,17,18,19)/t10-,12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.356 g/mol  logS: -2.81689  SlogP: -0.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22896  Sterimol/B1: 3.46211  Sterimol/B2: 5.06188  Sterimol/B3: 5.12415
  Sterimol/B4: 6.31228  Sterimol/L: 13.845 
 
 Surface and Volume Properties
  Accessible surface: 562.022  Positive charged surface: 377.224  Negative charged surface: 184.799  Volume: 333.125
  Hydrophobic surface: 333.663  Hydrophilic surface: 228.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.