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PUBCHEM-ZINC03641717

 MMsINC code: MMs03031478
Type: Ionized
Formula: C9H18N3O+
SMILES:   O=C(NC(C#N)C)C([NH3+])CC(C)C
InChI:   InChI=1/C9H17N3O/c1-6(2)4-8(11)9(13)12-7(3)5-10/h6-8H,4,11H2,1-3H3,(H,12,13)/p+1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=22.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.69408  SlogP: -0.328716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164693  Sterimol/B1: 2.38785  Sterimol/B2: 2.54791  Sterimol/B3: 5.14556
  Sterimol/B4: 5.94788  Sterimol/L: 12.0215 
 
 Surface and Volume Properties
  Accessible surface: 429.864  Positive charged surface: 299.862  Negative charged surface: 130.002  Volume: 201.625
  Hydrophobic surface: 204.815  Hydrophilic surface: 225.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03031477
PUBCHEM-ZINC03641717