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CHEMDIV-ZINC04638828

 MMsINC code: MMs00939382
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1cc(-n2c3c(nc2C)cc(cc3)C(O)=O)ccc1C
InChI:   InChI=1/C16H13ClN2O2/c1-9-3-5-12(8-13(9)17)19-10(2)18-14-7-11(16(20)21)4-6-15(14)19/h3-8H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -4.3789  SlogP: 3.99394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576056  Sterimol/B1: 2.79387  Sterimol/B2: 3.23287  Sterimol/B3: 4.41585
  Sterimol/B4: 7.20445  Sterimol/L: 15.2447 
 
 Surface and Volume Properties
  Accessible surface: 515.693  Positive charged surface: 260.896  Negative charged surface: 254.797  Volume: 271.125
  Hydrophobic surface: 393.503  Hydrophilic surface: 122.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00939383
CHEMDIV-ZINC04638828