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PUBCHEM-ZINC05631670

 MMsINC code: MMs03329579
Type: Tautomer
Formula: C10H17N3O5
SMILES:   OC(=O)C(N/C(/O)=C/C(=O)C)CCCNC(=O)N
InChI:   InChI=1/C10H17N3O5/c1-6(14)5-8(15)13-7(9(16)17)3-2-4-12-10(11)18/h5,7,13,15H,2-4H2,1H3,(H,16,17)(H3,11,12,18)/b8-5-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=5.84783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.262 g/mol  logS: -0.45121  SlogP: -0.5339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559013  Sterimol/B1: 2.43804  Sterimol/B2: 2.58812  Sterimol/B3: 3.47783
  Sterimol/B4: 8.81257  Sterimol/L: 15.3435 
 
 Surface and Volume Properties
  Accessible surface: 504.634  Positive charged surface: 335.41  Negative charged surface: 169.224  Volume: 234
  Hydrophobic surface: 212.903  Hydrophilic surface: 291.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs03329575
PUBCHEM-ZINC05631670