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IBS-ZINC05351210

 MMsINC code: MMs01943797
Type: Neutral
Formula: C15H24N4O
SMILES:   o1c2ncnc(NCCCN(CC)CC)c2c(C)c1C
InChI:   InChI=1/C15H24N4O/c1-5-19(6-2)9-7-8-16-14-13-11(3)12(4)20-15(13)18-10-17-14/h10H,5-9H2,1-4H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -3.83323  SlogP: 2.98344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051696  Sterimol/B1: 2.17914  Sterimol/B2: 2.74988  Sterimol/B3: 4.61942
  Sterimol/B4: 8.14752  Sterimol/L: 16.1161 
 
 Surface and Volume Properties
  Accessible surface: 561.614  Positive charged surface: 417.728  Negative charged surface: 137.811  Volume: 292
  Hydrophobic surface: 416.425  Hydrophilic surface: 145.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01943798
IBS-ZINC05351210