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ASINEX-ZINC00275495

 MMsINC code: MMs00105843
Type: Neutral
Formula: C15H11ClN2O
SMILES:   Clc1cc(-c2n[nH]c(c2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C15H11ClN2O/c16-11-6-7-15(19)12(8-11)14-9-13(17-18-14)10-4-2-1-3-5-10/h1-9,19H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.719 g/mol  logS: -4.98362  SlogP: 4.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00155539  Sterimol/B1: 2.11844  Sterimol/B2: 2.20871  Sterimol/B3: 4.77275
  Sterimol/B4: 4.8038  Sterimol/L: 15.357 
 
 Surface and Volume Properties
  Accessible surface: 489.905  Positive charged surface: 226.657  Negative charged surface: 263.249  Volume: 248.75
  Hydrophobic surface: 391.701  Hydrophilic surface: 98.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.