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IFLAB-ZINC01796395

 MMsINC code: MMs01986795
Type: Neutral
Formula: C12H10ClN3O2
SMILES:   Clc1nc(Nc2ccccc2C(O)=O)c(cn1)C
InChI:   InChI=1/C12H10ClN3O2/c1-7-6-14-12(13)16-10(7)15-9-5-3-2-4-8(9)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.684 g/mol  logS: -3.68522  SlogP: 2.88022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452864  Sterimol/B1: 2.20945  Sterimol/B2: 3.23745  Sterimol/B3: 3.6804
  Sterimol/B4: 7.708  Sterimol/L: 12.1651 
 
 Surface and Volume Properties
  Accessible surface: 453.137  Positive charged surface: 242.608  Negative charged surface: 210.53  Volume: 227.125
  Hydrophobic surface: 331.728  Hydrophilic surface: 121.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01986796
IFLAB-ZINC01796395