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ASINEX-ZINC02561109

 MMsINC code: MMs00274825
Type: Neutral
Formula: C9H19N3O3
SMILES:   OCC(N)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C9H19N3O3/c1-5(2)3-7(8(11)14)12-9(15)6(10)4-13/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -1.08991  SlogP: -1.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156841  Sterimol/B1: 2.49317  Sterimol/B2: 2.52619  Sterimol/B3: 4.54313
  Sterimol/B4: 7.08824  Sterimol/L: 12.3148 
 
 Surface and Volume Properties
  Accessible surface: 444.699  Positive charged surface: 315.963  Negative charged surface: 128.736  Volume: 212.125
  Hydrophobic surface: 176.985  Hydrophilic surface: 267.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00274826
ASINEX-ZINC02561109