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PUBCHEM-ZINC06486885

 MMsINC code: MMs03761698
Type: Neutral
Formula: C8H17N3O3
SMILES:   OCC(NC(=O)C(N)C)CC(N)C=O
InChI:   InChI=1/C8H17N3O3/c1-5(9)8(14)11-7(4-13)2-6(10)3-12/h3,5-7,13H,2,4,9-10H2,1H3,(H,11,14)/t5-,6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.242 g/mol  logS: 0.49518  SlogP: -2.273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184763  Sterimol/B1: 2.44239  Sterimol/B2: 3.51724  Sterimol/B3: 4.69597
  Sterimol/B4: 5.06842  Sterimol/L: 12.0651 
 
 Surface and Volume Properties
  Accessible surface: 417.889  Positive charged surface: 306.133  Negative charged surface: 111.756  Volume: 197.25
  Hydrophobic surface: 162.343  Hydrophilic surface: 255.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03761699
PUBCHEM-ZINC06486885