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RSCI-ZINC00104027

 MMsINC code: MMs03911284
Type: Ionized
Formula: C9H9N2O4-
SMILES:   O(CC(=O)Nc1ncccc1)CC(=O)[O-]
InChI:   InChI=1/C9H10N2O4/c12-8(5-15-6-9(13)14)11-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,13,14)(H,10,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.181 g/mol  logS: -1.03902  SlogP: -1.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183988  Sterimol/B1: 2.67035  Sterimol/B2: 2.8091  Sterimol/B3: 3.09684
  Sterimol/B4: 4.83909  Sterimol/L: 15.2028 
 
 Surface and Volume Properties
  Accessible surface: 425.832  Positive charged surface: 247.971  Negative charged surface: 177.862  Volume: 183.875
  Hydrophobic surface: 242.353  Hydrophilic surface: 183.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03911283
RSCI-ZINC00104027