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PUBCHEM-ZINC06360466

 MMsINC code: MMs03686169
Type: Ionized
Formula: C9H15N4O5-
SMILES:   O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C9H16N4O5/c10-9(11)12-3-1-2-5(8(17)18)13-6(14)4-7(15)16/h5H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H4,10,11,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-87.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.242 g/mol  logS: -0.8573  SlogP: -6.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930833  Sterimol/B1: 2.95564  Sterimol/B2: 3.32382  Sterimol/B3: 3.36306
  Sterimol/B4: 7.16603  Sterimol/L: 12.5799 
 
 Surface and Volume Properties
  Accessible surface: 441.562  Positive charged surface: 279.346  Negative charged surface: 162.217  Volume: 225.125
  Hydrophobic surface: 129.007  Hydrophilic surface: 312.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 3
  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: 0
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Parent related molecule:


MMs03686168
PUBCHEM-ZINC06360466