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IFLAB-ZINC00646801

 MMsINC code: MMs01979779
Type: Neutral
Formula: C19H14ClN5O2
SMILES:   Clc1cc(-n2ncc3c2ncnc3Nc2cc3OCCOc3cc2)ccc1
InChI:   InChI=1/C19H14ClN5O2/c20-12-2-1-3-14(8-12)25-19-15(10-23-25)18(21-11-22-19)24-13-4-5-16-17(9-13)27-7-6-26-16/h1-5,8-11H,6-7H2,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.807 g/mol  logS: -5.9683  SlogP: 3.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275278  Sterimol/B1: 2.14742  Sterimol/B2: 4.79105  Sterimol/B3: 4.81165
  Sterimol/B4: 4.9133  Sterimol/L: 18.8964 
 
 Surface and Volume Properties
  Accessible surface: 612.521  Positive charged surface: 377.336  Negative charged surface: 229.684  Volume: 330.25
  Hydrophobic surface: 516.97  Hydrophilic surface: 95.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.