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BACHEM-ZINC01529321

 MMsINC code: MMs00482148
Type: Ionized
Formula: C6H17N3O+2
SMILES:   O=C(N)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.222 g/mol  logS: 0.19165  SlogP: -2.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720276  Sterimol/B1: 2.63009  Sterimol/B2: 3.2002  Sterimol/B3: 3.3053
  Sterimol/B4: 4.09944  Sterimol/L: 12.1566 
 
 Surface and Volume Properties
  Accessible surface: 375.988  Positive charged surface: 326.09  Negative charged surface: 49.8982  Volume: 158.875
  Hydrophobic surface: 133.231  Hydrophilic surface: 242.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs00482147
BACHEM-ZINC01529321