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ASINEX-ZINC04894874

 MMsINC code: MMs00397453
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-/m1/s1

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Potential Energy
Epot(MMFF94)=38.853 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: 0.112738  Sterimol/B1: 2.03307  Sterimol/B2: 2.89196  Sterimol/B3: 4.94163
  Sterimol/B4: 5.81241  Sterimol/L: 13.9024 
 
 Surface and Volume Properties
  Accessible surface: 438.434  Positive charged surface: 296.585  Negative charged surface: 141.85  Volume: 208
  Hydrophobic surface: 214.291  Hydrophilic surface: 224.143
 
 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.