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PUBCHEM-ZINC00399563

 MMsINC code: MMs02675195
Type: Neutral
Formula: C9H18N2O2
SMILES:   O=C(NC)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C9H18N2O2/c1-6(2)5-8(9(13)10-4)11-7(3)12/h6,8H,5H2,1-4H3,(H,10,13)(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -1.50246  SlogP: 0.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191257  Sterimol/B1: 2.02979  Sterimol/B2: 3.24788  Sterimol/B3: 4.82518
  Sterimol/B4: 6.98051  Sterimol/L: 11.2702 
 
 Surface and Volume Properties
  Accessible surface: 426.952  Positive charged surface: 306.814  Negative charged surface: 120.138  Volume: 198.5
  Hydrophobic surface: 301.57  Hydrophilic surface: 125.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.