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PUBCHEM-ZINC05631670

 MMsINC code: MMs03329577
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)=1.61145 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: 0.0943002  Sterimol/B1: 2.11853  Sterimol/B2: 2.47198  Sterimol/B3: 4.49358
  Sterimol/B4: 9.05941  Sterimol/L: 14.1881 
 
 Surface and Volume Properties
  Accessible surface: 499.906  Positive charged surface: 325.97  Negative charged surface: 173.936  Volume: 231.75
  Hydrophobic surface: 218.434  Hydrophilic surface: 281.472
 
 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