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IFLAB-ZINC02719618

 MMsINC code: MMs02001387
Type: Tautomer
Formula: C12H10ClN5
SMILES:   Clc1cc(ccc1)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10ClN5/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.7 g/mol  logS: -4.08185  SlogP: 2.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875509  Sterimol/B1: 2.43202  Sterimol/B2: 4.35962  Sterimol/B3: 5.07737
  Sterimol/B4: 5.92116  Sterimol/L: 14.0694 
 
 Surface and Volume Properties
  Accessible surface: 472.12  Positive charged surface: 297.949  Negative charged surface: 174.171  Volume: 229.875
  Hydrophobic surface: 338.144  Hydrophilic surface: 133.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02001386
IFLAB-ZINC02719618