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PUBCHEM-ZINC04306191

 MMsINC code: MMs03112678
Type: Ionized
Formula: C15H26N7O3+
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])N1CC[NH+](CC1)CC
InChI:   InChI=1/C15H25N7O3/c1-2-20-5-7-21(8-6-20)15-18-13(16)12(22(23)24)14(19-15)17-10-11-4-3-9-25-11/h11H,2-10H2,1H3,(H3,16,17,18,19)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.419 g/mol  logS: -2.79155  SlogP: -0.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437585  Sterimol/B1: 2.56151  Sterimol/B2: 3.07896  Sterimol/B3: 3.51983
  Sterimol/B4: 9.58517  Sterimol/L: 16.4377 
 
 Surface and Volume Properties
  Accessible surface: 616.953  Positive charged surface: 487.384  Negative charged surface: 129.569  Volume: 330.625
  Hydrophobic surface: 383.927  Hydrophilic surface: 233.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03112677
PUBCHEM-ZINC04306191