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PUBCHEM-ZINC05114754

 MMsINC code: MMs03202995
Type: Neutral
Formula: C11H20N4O3
SMILES:   OC(CN(CC)CC)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C11H20N4O3/c1-4-13(5-2)7-10(16)8-14-9(3)12-6-11(14)15(17)18/h6,10,16H,4-5,7-8H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.306 g/mol  logS: -1.32666  SlogP: 1.06882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833338  Sterimol/B1: 2.55255  Sterimol/B2: 3.70008  Sterimol/B3: 3.84015
  Sterimol/B4: 5.87796  Sterimol/L: 13.7746 
 
 Surface and Volume Properties
  Accessible surface: 470.467  Positive charged surface: 306.963  Negative charged surface: 163.504  Volume: 248.125
  Hydrophobic surface: 321.381  Hydrophilic surface: 149.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03202996
PUBCHEM-ZINC05114754