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PUBCHEM-ZINC04545871

 MMsINC code: MMs03131787
Type: Neutral
Formula: C8H17N3O2
SMILES:   O=C(NCC(=O)N)C(N)CC(C)C
InChI:   InChI=1/C8H17N3O2/c1-5(2)3-6(9)8(13)11-4-7(10)12/h5-6H,3-4,9H2,1-2H3,(H2,10,12)(H,11,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=39.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -1.29245  SlogP: -1.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972666  Sterimol/B1: 2.27825  Sterimol/B2: 2.43877  Sterimol/B3: 4.72133
  Sterimol/B4: 5.36705  Sterimol/L: 13.2442 
 
 Surface and Volume Properties
  Accessible surface: 416.945  Positive charged surface: 293.578  Negative charged surface: 123.367  Volume: 189.75
  Hydrophobic surface: 169.886  Hydrophilic surface: 247.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03131788
PUBCHEM-ZINC04545871