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PUBCHEM-ZINC05117136

 MMsINC code: MMs03204738
Type: Tautomer
Formula: C12H8ClN3
SMILES:   Clc1cc(ccc1)-c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C12H8ClN3/c13-9-3-1-2-8(6-9)12-15-10-4-5-14-7-11(10)16-12/h1-7,14H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.67 g/mol  logS: -3.96639  SlogP: 3.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.66062e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10412  Sterimol/B3: 2.66788
  Sterimol/B4: 5.93437  Sterimol/L: 13.6472 
 
 Surface and Volume Properties
  Accessible surface: 420.702  Positive charged surface: 183.718  Negative charged surface: 231.448  Volume: 206.5
  Hydrophobic surface: 363.798  Hydrophilic surface: 56.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03204737
PUBCHEM-ZINC05117136