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IBS-ZINC06757949

 MMsINC code: MMs01968641
Type: Neutral
Formula: C14H22N4O2
SMILES:   O(CCn1c2ncnc(NCC(O)C)c2c(C)c1C)C
InChI:   InChI=1/C14H22N4O2/c1-9(19)7-15-13-12-10(2)11(3)18(5-6-20-4)14(12)17-8-16-13/h8-9,19H,5-7H2,1-4H3,(H,15,16,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -2.5576  SlogP: 1.75364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510475  Sterimol/B1: 2.50243  Sterimol/B2: 3.0537  Sterimol/B3: 3.47199
  Sterimol/B4: 7.70293  Sterimol/L: 17.3201 
 
 Surface and Volume Properties
  Accessible surface: 551.637  Positive charged surface: 432.447  Negative charged surface: 113.385  Volume: 279
  Hydrophobic surface: 407.712  Hydrophilic surface: 143.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.