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ASINEX-ZINC00390661

 MMsINC code: MMs00128186
Type: Neutral
Formula: C13H10ClN2+
SMILES:   Clc1n2c([nH+]c1-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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.69 g/mol  logS: -4.03206  SlogP: 3.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398063  Sterimol/B1: 2.74112  Sterimol/B2: 2.9995  Sterimol/B3: 3.7985
  Sterimol/B4: 4.81795  Sterimol/L: 13.7385 
 
 Surface and Volume Properties
  Accessible surface: 427.285  Positive charged surface: 235.237  Negative charged surface: 192.048  Volume: 217
  Hydrophobic surface: 366.598  Hydrophilic surface: 60.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00128187
ASINEX-ZINC00390661