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ASINEX-ZINC04957431

 MMsINC code: MMs00413362
Type: Neutral
Formula: C16H10ClN3O
SMILES:   Clc1cc(ccc1O)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H10ClN3O/c17-12-8-10(5-6-15(12)21)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.729 g/mol  logS: -4.64298  SlogP: 3.98608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755445  Sterimol/B1: 3.3997  Sterimol/B2: 3.53655  Sterimol/B3: 3.63037
  Sterimol/B4: 8.43628  Sterimol/L: 13.4276 
 
 Surface and Volume Properties
  Accessible surface: 496.901  Positive charged surface: 240.347  Negative charged surface: 256.554  Volume: 265.125
  Hydrophobic surface: 353.732  Hydrophilic surface: 143.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.