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PUBCHEM-ZINC01293015

 MMsINC code: MMs02795907
Type: Neutral
Formula: C15H10ClN3O2
SMILES:   Clc1cc(Nc2ncnc3c2c(ccc3)C(O)=O)ccc1
InChI:   InChI=1/C15H10ClN3O2/c16-9-3-1-4-10(7-9)19-14-13-11(15(20)21)5-2-6-12(13)17-8-18-14/h1-8H,(H,20,21)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.717 g/mol  logS: -4.76969  SlogP: 3.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361145  Sterimol/B1: 2.13754  Sterimol/B2: 3.64797  Sterimol/B3: 3.87993
  Sterimol/B4: 6.21784  Sterimol/L: 14.2448 
 
 Surface and Volume Properties
  Accessible surface: 481.899  Positive charged surface: 235.928  Negative charged surface: 241.526  Volume: 257
  Hydrophobic surface: 341.281  Hydrophilic surface: 140.618
 
 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


MMs02795908
PUBCHEM-ZINC01293015