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ASINEX-ZINC00390661

 MMsINC code: MMs00128187
Type: Tautomer
Formula: C13H9ClN2
SMILES:   Clc1n2c(nc1-c1ccccc1)C=CC=C2
InChI:   InChI=1/C13H9ClN2/c14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.682 g/mol  logS: -4.05645  SlogP: 3.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017928  Sterimol/B1: 2.50471  Sterimol/B2: 2.76899  Sterimol/B3: 3.86381
  Sterimol/B4: 4.7395  Sterimol/L: 13.6874 
 
 Surface and Volume Properties
  Accessible surface: 422.756  Positive charged surface: 191.875  Negative charged surface: 230.881  Volume: 213.75
  Hydrophobic surface: 411.769  Hydrophilic surface: 10.987
 
 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:


MMs00128186
ASINEX-ZINC00390661