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PUBCHEM-ZINC04830945

 MMsINC code: MMs03176858
Type: Neutral
Formula: C17H22N6O6
SMILES:   O1C(COC(=O)C)C(N(C(=O)C)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H22N6O6/c1-8(24)22(4)13-11(5-27-9(2)25)29-17(14(13)28-10(3)26)23-7-21-12-15(18)19-6-20-16(12)23/h6-7,11,13-14,17H,5H2,1-4H3,(H2,18,19,20)/t11-,13+,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.399 g/mol  logS: -2.4753  SlogP: -0.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106044  Sterimol/B1: 2.39368  Sterimol/B2: 3.74816  Sterimol/B3: 4.402
  Sterimol/B4: 9.62595  Sterimol/L: 15.0231 
 
 Surface and Volume Properties
  Accessible surface: 632.692  Positive charged surface: 428.553  Negative charged surface: 204.139  Volume: 354.75
  Hydrophobic surface: 379.407  Hydrophilic surface: 253.285
 
 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.