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ASINEX-ZINC04894873

 MMsINC code: MMs00397452
Type: Neutral
Formula: C9H17N3O3
SMILES:   O=C(NCC(=O)N)C(NC(=O)C)C(C)C
InChI:   InChI=1/C9H17N3O3/c1-5(2)8(12-6(3)13)9(15)11-4-7(10)14/h5,8H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -0.95235  SlogP: -1.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110586  Sterimol/B1: 2.55613  Sterimol/B2: 2.73924  Sterimol/B3: 4.15627
  Sterimol/B4: 6.00451  Sterimol/L: 13.9692 
 
 Surface and Volume Properties
  Accessible surface: 438.705  Positive charged surface: 295.037  Negative charged surface: 143.668  Volume: 206.625
  Hydrophobic surface: 212.758  Hydrophilic surface: 225.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.