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IBS-ZINC05026487

 MMsINC code: MMs01914431
Type: Neutral
Formula: C12H17N3O4
SMILES:   O1CCCC1CNC(CC)=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C12H17N3O4/c1-2-8(13-6-7-4-3-5-19-7)9-10(16)14-12(18)15-11(9)17/h7,13H,2-6H2,1H3,(H2,14,15,16,17,18)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.77984  SlogP: -0.2149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503514  Sterimol/B1: 2.51768  Sterimol/B2: 2.53944  Sterimol/B3: 3.61476
  Sterimol/B4: 7.46187  Sterimol/L: 14.5382 
 
 Surface and Volume Properties
  Accessible surface: 476.674  Positive charged surface: 335.231  Negative charged surface: 141.442  Volume: 241.25
  Hydrophobic surface: 266.952  Hydrophilic surface: 209.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.