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NCID-ZINC01578417

 MMsINC code: MMs02236476
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+/m1/s1

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Potential Energy
Epot(MMFF94)=51.3151 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: 0.121121  Sterimol/B1: 2.79541  Sterimol/B2: 2.88612  Sterimol/B3: 3.5702
  Sterimol/B4: 6.46003  Sterimol/L: 11.8675 
 
 Surface and Volume Properties
  Accessible surface: 411.977  Positive charged surface: 315.345  Negative charged surface: 96.6322  Volume: 197
  Hydrophobic surface: 173.532  Hydrophilic surface: 238.445
 
 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


MMs02236477
NCID-ZINC01578417