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BACHEM-ZINC02560954

 MMsINC code: MMs00484054
Type: Neutral
Formula: C8H17N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N)C(N)C
InChI:   InChI=1/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -0.79099  SlogP: -1.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230923  Sterimol/B1: 2.15971  Sterimol/B2: 2.54502  Sterimol/B3: 4.32795
  Sterimol/B4: 6.57967  Sterimol/L: 10.6002 
 
 Surface and Volume Properties
  Accessible surface: 400.247  Positive charged surface: 276.771  Negative charged surface: 123.476  Volume: 188.75
  Hydrophobic surface: 169.306  Hydrophilic surface: 230.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00484055
BACHEM-ZINC02560954