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PUBCHEM-ZINC05114754

 MMsINC code: MMs03202996
Type: Ionized
Formula: C11H21N4O3+
SMILES:   OC(Cn1c(ncc1[N+](=O)[O-])C)C[NH+](CC)CC
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/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.314 g/mol  logS: -1.30227  SlogP: -0.34828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103974  Sterimol/B1: 3.02669  Sterimol/B2: 3.5714  Sterimol/B3: 3.6204
  Sterimol/B4: 6.12452  Sterimol/L: 13.6803 
 
 Surface and Volume Properties
  Accessible surface: 481.698  Positive charged surface: 323.087  Negative charged surface: 158.611  Volume: 249.375
  Hydrophobic surface: 325.63  Hydrophilic surface: 156.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03202995
PUBCHEM-ZINC05114754