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IBS-ZINC05111639

MMsINC code: MMs01923060

Type: Neutral
Formula: C13H23N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(CC)CC)N1CCN(CC1)C
InChI:   InChI=1/C13H23N7O2/c1-4-18(5-2)13-15-11(14)10(20(21)22)12(16-13)19-8-6-17(3)7-9-19/h4-9H2,1-3H3,(H2,14,15,16)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.374 g/mol  logS: -2.57908  SlogP: 0.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116151  Sterimol/B1: 2.47716  Sterimol/B2: 4.87248  Sterimol/B3: 4.98724
  Sterimol/B4: 6.18227  Sterimol/L: 14.7637 
 
 Surface and Volume Properties
  Accessible surface: 550.814  Positive charged surface: 424.307  Negative charged surface: 126.507  Volume: 296.25
  Hydrophobic surface: 336.178  Hydrophilic surface: 214.636
 
 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


MMs01923061
IBS-ZINC05111639