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PUBCHEM-ZINC05856376

 MMsINC code: MMs03419870
Type: Neutral
Formula: C11H22N6O4
SMILES:   O=C(NN)C(NC(=O)C)CCCC(NC(=O)C)C(=O)NN
InChI:   InChI=1/C11H22N6O4/c1-6(18)14-8(10(20)16-12)4-3-5-9(11(21)17-13)15-7(2)19/h8-9H,3-5,12-13H2,1-2H3,(H,14,18)(H,15,19)(H,16,20)(H,17,21)/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.335 g/mol  logS: -1.07269  SlogP: -2.8541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149516  Sterimol/B1: 2.36197  Sterimol/B2: 2.54745  Sterimol/B3: 5.12775
  Sterimol/B4: 8.59715  Sterimol/L: 13.9269 
 
 Surface and Volume Properties
  Accessible surface: 564.838  Positive charged surface: 393.472  Negative charged surface: 171.366  Volume: 277
  Hydrophobic surface: 246.782  Hydrophilic surface: 318.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.