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PUBCHEM-ZINC01352355

 MMsINC code: MMs02798642
Type: Ionized
Formula: C11H7ClN3O2-
SMILES:   Clc1ccc(nc1)Nc1ncccc1C(=O)[O-]
InChI:   InChI=1/C11H8ClN3O2/c12-7-3-4-9(14-6-7)15-10-8(11(16)17)2-1-5-13-10/h1-6H,(H,16,17)(H,13,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.649 g/mol  logS: -2.07558  SlogP: 1.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.83786e-08  Sterimol/B1: 2.09756  Sterimol/B2: 2.09783  Sterimol/B3: 3.21578
  Sterimol/B4: 6.00695  Sterimol/L: 13.8533 
 
 Surface and Volume Properties
  Accessible surface: 427.083  Positive charged surface: 208.035  Negative charged surface: 219.048  Volume: 208.625
  Hydrophobic surface: 305.028  Hydrophilic surface: 122.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02798641
PUBCHEM-ZINC01352355