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ASINEX-ZINC00066890

 MMsINC code: MMs00068242
Type: Neutral
Formula: C13H9Cl2N3O2
SMILES:   Clc1cc(Cl)cc(\C=N\NC(=O)c2cccnc2)c1O
InChI:   InChI=1/C13H9Cl2N3O2/c14-10-4-9(12(19)11(15)5-10)7-17-18-13(20)8-2-1-3-16-6-8/h1-7,19H,(H,18,20)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.14 g/mol  logS: -3.38664  SlogP: 2.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135241  Sterimol/B1: 2.14773  Sterimol/B2: 2.14835  Sterimol/B3: 4.37308
  Sterimol/B4: 4.89602  Sterimol/L: 16.8301 
 
 Surface and Volume Properties
  Accessible surface: 511.363  Positive charged surface: 254.682  Negative charged surface: 256.681  Volume: 257.375
  Hydrophobic surface: 399.858  Hydrophilic surface: 111.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.