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BACHEM-ZINC02561006

 MMsINC code: MMs00484107
Type: Ionized
Formula: C8H12N3O6-
SMILES:   O=C(NCC(=O)[O-])C(NC(=O)C[NH3+])CC(=O)[O-]
InChI:   InChI=1/C8H13N3O6/c9-2-5(12)11-4(1-6(13)14)8(17)10-3-7(15)16/h4H,1-3,9H2,(H,10,17)(H,11,12)(H,13,14)(H,15,16)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.11876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.199 g/mol  logS: 0.00285  SlogP: -6.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685835  Sterimol/B1: 2.56321  Sterimol/B2: 2.57819  Sterimol/B3: 3.96943
  Sterimol/B4: 6.41477  Sterimol/L: 12.9891 
 
 Surface and Volume Properties
  Accessible surface: 430.9  Positive charged surface: 251.561  Negative charged surface: 179.339  Volume: 202
  Hydrophobic surface: 122.527  Hydrophilic surface: 308.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00484106
BACHEM-ZINC02561006