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APOLLO-ZINC00122214

 MMsINC code: MMs00043044
Type: Ionized
Formula: C9H7N2O4-
SMILES:   o1nc(C)c(C(=O)[O-])c1-c1noc(c1)C
InChI:   InChI=1/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.165 g/mol  logS: -1.89819  SlogP: 0.30994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331694  Sterimol/B1: 2.79032  Sterimol/B2: 3.04417  Sterimol/B3: 3.74639
  Sterimol/B4: 4.19155  Sterimol/L: 12.7257 
 
 Surface and Volume Properties
  Accessible surface: 388.762  Positive charged surface: 171.082  Negative charged surface: 217.68  Volume: 174.25
  Hydrophobic surface: 259.066  Hydrophilic surface: 129.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00043043
APOLLO-ZINC00122214