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NCID-ZINC04880051

 MMsINC code: MMs02412075
Type: Neutral
Formula: C17H20N4O8
SMILES:   O1C(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C17H20N4O8/c1-7-12(27-8(2)22)13(28-9(3)23)14(29-10(4)24)17(26-7)21-6-20-11-15(21)18-5-19-16(11)25/h5-7,12-14,17H,1-4H3,(H,18,19,25)/t7-,12-,13+,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.367 g/mol  logS: -2.79615  SlogP: 0.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18444  Sterimol/B1: 2.40225  Sterimol/B2: 4.58528  Sterimol/B3: 5.30606
  Sterimol/B4: 8.83739  Sterimol/L: 16.1717 
 
 Surface and Volume Properties
  Accessible surface: 628.081  Positive charged surface: 411.695  Negative charged surface: 216.386  Volume: 347.625
  Hydrophobic surface: 394.27  Hydrophilic surface: 233.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.