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NCID-ZINC01708453

 MMsINC code: MMs02336269
Type: Ionized
Formula: C8H12N3O6-
SMILES:   O=C(NCC(=O)NCC(=O)[O-])C([NH3+])CC(=O)[O-]
InChI:   InChI=1/C8H13N3O6/c9-4(1-6(13)14)8(17)11-2-5(12)10-3-7(15)16/h4H,1-3,9H2,(H,10,12)(H,11,17)(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)=-7.19633 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: 0.037813  Sterimol/B1: 2.51509  Sterimol/B2: 3.34339  Sterimol/B3: 3.49014
  Sterimol/B4: 4.49512  Sterimol/L: 15.9662 
 
 Surface and Volume Properties
  Accessible surface: 456.875  Positive charged surface: 266.8  Negative charged surface: 190.076  Volume: 204.125
  Hydrophobic surface: 125.259  Hydrophilic surface: 331.616
 
 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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MMs02336268
NCID-ZINC01708453