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NIH-ZINC00266247

 MMsINC code: MMs02520928
Type: Ionized
Formula: C11H7N2O3-
SMILES:   O1Cc2c(n[nH]c2C(=O)[O-])-c2c1cccc2
InChI:   InChI=1/C11H8N2O3/c14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h1-4H,5H2,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.188 g/mol  logS: -2.77165  SlogP: 0.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904991  Sterimol/B1: 2.36936  Sterimol/B2: 2.36985  Sterimol/B3: 2.8936
  Sterimol/B4: 4.87287  Sterimol/L: 12.8669 
 
 Surface and Volume Properties
  Accessible surface: 383.343  Positive charged surface: 206.541  Negative charged surface: 176.803  Volume: 182.5
  Hydrophobic surface: 209.272  Hydrophilic surface: 174.071
 
 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:


MMs02520927
NIH-ZINC00266247