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ASINEX-ZINC00352865

 MMsINC code: MMs00123019
Type: Tautomer
Formula: C14H10ClFN2
SMILES:   Clc1cccc(F)c1Cn1c2c(nc1)cccc2
InChI:   InChI=1/C14H10ClFN2/c15-11-4-3-5-12(16)10(11)8-18-9-17-13-6-1-2-7-14(13)18/h1-7,9H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.699 g/mol  logS: -4.49576  SlogP: 4.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132757  Sterimol/B1: 2.41907  Sterimol/B2: 3.5563  Sterimol/B3: 4.39018
  Sterimol/B4: 5.53342  Sterimol/L: 12.1979 
 
 Surface and Volume Properties
  Accessible surface: 434.711  Positive charged surface: 219.917  Negative charged surface: 214.793  Volume: 232.875
  Hydrophobic surface: 396.367  Hydrophilic surface: 38.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00123018
ASINEX-ZINC00352865