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PUBCHEM-ZINC04666212

 MMsINC code: MMs03150166
Type: Ionized
Formula: C10H16N3O5-
SMILES:   O=C([O-])C1N(NC(=O)CCC([NH3+])C(=O)[O-])CCC1
InChI:   InChI=1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -0.3516  SlogP: -4.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756212  Sterimol/B1: 2.1449  Sterimol/B2: 3.49117  Sterimol/B3: 3.62801
  Sterimol/B4: 6.16045  Sterimol/L: 13.8761 
 
 Surface and Volume Properties
  Accessible surface: 457.078  Positive charged surface: 293.954  Negative charged surface: 163.124  Volume: 226.125
  Hydrophobic surface: 228.274  Hydrophilic surface: 228.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03150165
PUBCHEM-ZINC04666212