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NCID-ZINC01578415

 MMsINC code: MMs02236472
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)=52.1205 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: 0.168422  Sterimol/B1: 2.50898  Sterimol/B2: 2.67159  Sterimol/B3: 4.06958
  Sterimol/B4: 6.60471  Sterimol/L: 11.9122 
 
 Surface and Volume Properties
  Accessible surface: 419.187  Positive charged surface: 306.763  Negative charged surface: 112.425  Volume: 195.625
  Hydrophobic surface: 159.252  Hydrophilic surface: 259.935
 
 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


MMs02236473
NCID-ZINC01578415