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CHEMDIV-ZINC00529438

 MMsINC code: MMs00854702
Type: Neutral
Formula: C18H14ClN5
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C18H14ClN5/c1-12-3-2-4-14(9-12)23-17-16-10-22-24(18(16)21-11-20-17)15-7-5-13(19)6-8-15/h2-11H,1H3,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.798 g/mol  logS: -6.19262  SlogP: 4.52092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293592  Sterimol/B1: 2.50371  Sterimol/B2: 3.65679  Sterimol/B3: 4.0254
  Sterimol/B4: 5.25781  Sterimol/L: 19.5277 
 
 Surface and Volume Properties
  Accessible surface: 577.154  Positive charged surface: 321.816  Negative charged surface: 249.475  Volume: 310.75
  Hydrophobic surface: 503.121  Hydrophilic surface: 74.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.