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PUBCHEM-ZINC00481078

 MMsINC code: MMs02689954
Type: Ionized
Formula: C12H19N4O5+
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)CC[NH+](C)C
InChI:   InChI=1/C12H18N4O5/c1-4-21-12(20)14-10(18)8-7-16(6-5-15(2)3)11(19)13-9(8)17/h7H,4-6H2,1-3H3,(H,13,17,19)(H,14,18,20)/p+1

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Potential Energy
Epot(MMFF94)=-26.1451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -1.15406  SlogP: -2.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335919  Sterimol/B1: 2.92216  Sterimol/B2: 3.83378  Sterimol/B3: 4.08903
  Sterimol/B4: 4.58227  Sterimol/L: 18.4779 
 
 Surface and Volume Properties
  Accessible surface: 555.932  Positive charged surface: 413.032  Negative charged surface: 142.9  Volume: 273.75
  Hydrophobic surface: 274.979  Hydrophilic surface: 280.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02689953
PUBCHEM-ZINC00481078