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PUBCHEM-ZINC01293010

 MMsINC code: MMs02795905
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1cccc(Nc2ncnc3c2c(ccc3)C(O)=O)c1C
InChI:   InChI=1/C16H12ClN3O2/c1-9-11(17)5-3-6-12(9)20-15-14-10(16(21)22)4-2-7-13(14)18-8-19-15/h2-8H,1H3,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.93016  SlogP: 4.03342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270861  Sterimol/B1: 2.52773  Sterimol/B2: 2.55092  Sterimol/B3: 3.70092
  Sterimol/B4: 7.48955  Sterimol/L: 14.6122 
 
 Surface and Volume Properties
  Accessible surface: 489.646  Positive charged surface: 244.991  Negative charged surface: 239.185  Volume: 272.25
  Hydrophobic surface: 362.174  Hydrophilic surface: 127.472
 
 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


MMs02795906
PUBCHEM-ZINC01293010