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ASINEX-ZINC00191214

 MMsINC code: MMs00088811
Type: Tautomer
Formula: C12H8ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C12H8ClN3/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.67 g/mol  logS: -3.96639  SlogP: 3.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.10136e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09907  Sterimol/B3: 2.92494
  Sterimol/B4: 4.93966  Sterimol/L: 14.9812 
 
 Surface and Volume Properties
  Accessible surface: 421.8  Positive charged surface: 234.019  Negative charged surface: 187.782  Volume: 206.625
  Hydrophobic surface: 370.687  Hydrophilic surface: 51.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00088810
ASINEX-ZINC00191214