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ASINEX-ZINC02537586

 MMsINC code: MMs00274472
Type: Ionized
Formula: C11H7N2O4-
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/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)=19.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.187 g/mol  logS: -2.55397  SlogP: 0.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00598553  Sterimol/B1: 2.37585  Sterimol/B2: 2.37636  Sterimol/B3: 2.81722
  Sterimol/B4: 4.94748  Sterimol/L: 14.2078 
 
 Surface and Volume Properties
  Accessible surface: 409.275  Positive charged surface: 216.604  Negative charged surface: 192.671  Volume: 193.875
  Hydrophobic surface: 198.201  Hydrophilic surface: 211.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00274471
ASINEX-ZINC02537586