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IBS-ZINC05025443

 MMsINC code: MMs01913642
Type: Tautomer
Formula: C12H19N3O4
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C(/NCCO)\C
InChI:   InChI=1/C12H19N3O4/c1-3-4-6-15-11(18)9(8(2)13-5-7-16)10(17)14-12(15)19/h13,16H,3-7H2,1-2H3,(H,14,17,19)/b9-8+

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Potential Energy
Epot(MMFF94)=10.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -1.61872  SlogP: -0.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503115  Sterimol/B1: 2.16113  Sterimol/B2: 3.06966  Sterimol/B3: 4.33014
  Sterimol/B4: 5.76861  Sterimol/L: 16.2058 
 
 Surface and Volume Properties
  Accessible surface: 504.452  Positive charged surface: 365.779  Negative charged surface: 138.673  Volume: 250.625
  Hydrophobic surface: 301.08  Hydrophilic surface: 203.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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MMs01913641
IBS-ZINC05025443