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BACHEM-ZINC04899800

 MMsINC code: MMs00485351
Type: Ionized
Formula: C6H13N2O2+
SMILES:   O=C([O-])C([NH3+])C\C=C\C[NH3+]
InChI:   InChI=1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/b2-1+/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.88873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: 0.43149  SlogP: -3.465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108537  Sterimol/B1: 2.45581  Sterimol/B2: 3.53793  Sterimol/B3: 3.59832
  Sterimol/B4: 3.81193  Sterimol/L: 11.6591 
 
 Surface and Volume Properties
  Accessible surface: 349.446  Positive charged surface: 264.38  Negative charged surface: 85.0651  Volume: 146.75
  Hydrophobic surface: 110.159  Hydrophilic surface: 239.287
 
 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:


MMs00485350
BACHEM-ZINC04899800