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PUBCHEM-ZINC04760869

 MMsINC code: MMs03167206
Type: Neutral
Formula: C11H23N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(N)C(C)C
InChI:   InChI=1/C11H23N3O2/c1-6(2)5-8(10(13)15)14-11(16)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H2,13,15)(H,14,16)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=57.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -2.0232  SlogP: -0.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12963  Sterimol/B1: 1.969  Sterimol/B2: 3.55217  Sterimol/B3: 4.71773
  Sterimol/B4: 6.44656  Sterimol/L: 11.8721 
 
 Surface and Volume Properties
  Accessible surface: 466.326  Positive charged surface: 325.265  Negative charged surface: 141.061  Volume: 238.375
  Hydrophobic surface: 221.511  Hydrophilic surface: 244.815
 
 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


MMs03167207
PUBCHEM-ZINC04760869