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PUBCHEM-ZINC02521463

 MMsINC code: MMs02892816
Type: Neutral
Formula: C16H11ClN2O2
SMILES:   Clc1ccc2c(nc(cc2C(O)=O)-c2cccnc2)c1C
InChI:   InChI=1/C16H11ClN2O2/c1-9-13(17)5-4-11-12(16(20)21)7-14(19-15(9)11)10-3-2-6-18-8-10/h2-8H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.729 g/mol  logS: -3.97462  SlogP: 3.95682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00558549  Sterimol/B1: 2.09989  Sterimol/B2: 2.17599  Sterimol/B3: 2.51202
  Sterimol/B4: 9.59289  Sterimol/L: 14.1847 
 
 Surface and Volume Properties
  Accessible surface: 487.473  Positive charged surface: 259.465  Negative charged surface: 217.106  Volume: 264
  Hydrophobic surface: 367.143  Hydrophilic surface: 120.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02892817
PUBCHEM-ZINC02521463