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IBS-ZINC05176079

 MMsINC code: MMs01927387
Type: Ionized
Formula: C14H26N7O3+
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NCCC[NH+](C)C
InChI:   InChI=1/C14H25N7O3/c1-20(2)7-4-6-16-14-18-12(15)11(21(22)23)13(19-14)17-9-10-5-3-8-24-10/h10H,3-9H2,1-2H3,(H4,15,16,17,18,19)/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.408 g/mol  logS: -2.38632  SlogP: -0.4956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313667  Sterimol/B1: 2.436  Sterimol/B2: 4.22902  Sterimol/B3: 4.63955
  Sterimol/B4: 7.4574  Sterimol/L: 18.1895 
 
 Surface and Volume Properties
  Accessible surface: 640.371  Positive charged surface: 524.85  Negative charged surface: 115.521  Volume: 322
  Hydrophobic surface: 376.401  Hydrophilic surface: 263.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01927386
IBS-ZINC05176079