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NCID-ZINC01717854

 MMsINC code: MMs02343280
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O=C([O-])C([NH2+]C)CCC[NH3+]
InChI:   InChI=1/C6H14N2O2/c1-8-5(6(9)10)3-2-4-7/h5,8H,2-4,7H2,1H3,(H,9,10)/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.34011  SlogP: -3.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991964  Sterimol/B1: 2.15152  Sterimol/B2: 2.68582  Sterimol/B3: 2.9684
  Sterimol/B4: 6.4939  Sterimol/L: 10.9137 
 
 Surface and Volume Properties
  Accessible surface: 357.958  Positive charged surface: 291.483  Negative charged surface: 66.4742  Volume: 153.625
  Hydrophobic surface: 149.114  Hydrophilic surface: 208.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02343279
NCID-ZINC01717854