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ASINEX-ZINC00304226

 MMsINC code: MMs00114644
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C17H14ClN3O2/c1-10-6-5-9-14(19-10)20-17(22)15-11(2)23-21-16(15)12-7-3-4-8-13(12)18/h3-9H,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.81059  SlogP: 4.25914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189404  Sterimol/B1: 2.17775  Sterimol/B2: 4.84551  Sterimol/B3: 6.13978
  Sterimol/B4: 7.44884  Sterimol/L: 13.4855 
 
 Surface and Volume Properties
  Accessible surface: 563.699  Positive charged surface: 280.659  Negative charged surface: 283.04  Volume: 298
  Hydrophobic surface: 506.754  Hydrophilic surface: 56.945
 
 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.