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CHEMSTAR-ZINC04013651

 MMsINC code: MMs01086260
Type: Neutral
Formula: C12H8ClN3O2
SMILES:   Clc1cc2c([nH]cc2-c2[nH]nc(c2)C(O)=O)cc1
InChI:   InChI=1/C12H8ClN3O2/c13-6-1-2-9-7(3-6)8(5-14-9)10-4-11(12(17)18)16-15-10/h1-5,14H,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.668 g/mol  logS: -3.36261  SlogP: 2.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231135  Sterimol/B1: 2.48816  Sterimol/B2: 3.16667  Sterimol/B3: 4.67199
  Sterimol/B4: 5.14921  Sterimol/L: 14.4721 
 
 Surface and Volume Properties
  Accessible surface: 454.555  Positive charged surface: 199.201  Negative charged surface: 249.794  Volume: 219
  Hydrophobic surface: 248.178  Hydrophilic surface: 206.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01086261
CHEMSTAR-ZINC04013651