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IBS-ZINC05188659

 MMsINC code: MMs01928498
Type: Neutral
Formula: C12H20N6O3
SMILES:   O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])N(CC)CC
InChI:   InChI=1/C12H20N6O3/c1-3-16(4-2)12-14-10(13)9(18(19)20)11(15-12)17-5-7-21-8-6-17/h3-8H2,1-2H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -2.82383  SlogP: 0.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15273  Sterimol/B1: 2.73089  Sterimol/B2: 4.6765  Sterimol/B3: 5.47203
  Sterimol/B4: 5.5423  Sterimol/L: 12.9656 
 
 Surface and Volume Properties
  Accessible surface: 519.701  Positive charged surface: 382.539  Negative charged surface: 137.163  Volume: 273.25
  Hydrophobic surface: 293.296  Hydrophilic surface: 226.405
 
 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: no related molecules available.