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ASINEX-ZINC00322678

 MMsINC code: MMs00118533
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(N)cc(Oc2cccnc2)c1
InChI:   InChI=1/C18H14ClN3O2/c19-13-4-1-3-12(7-13)18(23)22-15-8-14(20)9-17(10-15)24-16-5-2-6-21-11-16/h1-11H,20H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -4.33461  SlogP: 4.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049431  Sterimol/B1: 3.52793  Sterimol/B2: 3.65972  Sterimol/B3: 3.68447
  Sterimol/B4: 8.29351  Sterimol/L: 15.3568 
 
 Surface and Volume Properties
  Accessible surface: 574.061  Positive charged surface: 327.921  Negative charged surface: 246.141  Volume: 305.875
  Hydrophobic surface: 467.994  Hydrophilic surface: 106.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.