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PUBCHEM-ZINC05410261

 MMsINC code: MMs03260255
Type: Neutral
Formula: C12H23N3O4
SMILES:   OC(=O)C(N)CCCC\N=C/CCCC(N)C(O)=O
InChI:   InChI=1/C12H23N3O4/c13-9(11(16)17)5-1-3-7-15-8-4-2-6-10(14)12(18)19/h7,9-10H,1-6,8,13-14H2,(H,16,17)(H,18,19)/b15-7-/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=2.89197e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: 0.01697  SlogP: 0.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432317  Sterimol/B1: 3.06777  Sterimol/B2: 3.78365  Sterimol/B3: 4.55388
  Sterimol/B4: 4.75104  Sterimol/L: 18.2999 
 
 Surface and Volume Properties
  Accessible surface: 573.736  Positive charged surface: 426.406  Negative charged surface: 147.331  Volume: 270
  Hydrophobic surface: 248.508  Hydrophilic surface: 325.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03260256
PUBCHEM-ZINC05410261