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ASINEX-ZINC00873705

 MMsINC code: MMs00202873
Type: Ionized
Formula: C11H9N2O3-
SMILES:   O(C)c1ccccc1-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C11H10N2O3/c1-16-10-5-3-2-4-7(10)8-6-9(11(14)15)13-12-8/h2-6H,1H3,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.204 g/mol  logS: -2.64925  SlogP: 0.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565291  Sterimol/B1: 2.39221  Sterimol/B2: 2.80694  Sterimol/B3: 2.9206
  Sterimol/B4: 7.26602  Sterimol/L: 12.858 
 
 Surface and Volume Properties
  Accessible surface: 413.513  Positive charged surface: 235.157  Negative charged surface: 178.356  Volume: 197.25
  Hydrophobic surface: 254.512  Hydrophilic surface: 159.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00202872
ASINEX-ZINC00873705