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IBS-ZINC00548764

 MMsINC code: MMs01753402
Type: Neutral
Formula: C12H22N4O6
SMILES:   O=C1N(C2N(COC)C(=O)N(C2N1COC)COC)COC
InChI:   InChI=1/C12H22N4O6/c1-19-5-13-9-10(15(7-21-3)11(13)17)16(8-22-4)12(18)14(9)6-20-2/h9-10H,5-8H2,1-4H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.48618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.33 g/mol  logS: 1.35414  SlogP: -0.4706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239791  Sterimol/B1: 3.20242  Sterimol/B2: 4.52296  Sterimol/B3: 5.1416
  Sterimol/B4: 5.80867  Sterimol/L: 13.8019 
 
 Surface and Volume Properties
  Accessible surface: 519.267  Positive charged surface: 470.842  Negative charged surface: 48.425  Volume: 284.625
  Hydrophobic surface: 416.436  Hydrophilic surface: 102.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.