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ASINEX-ZINC00502142

 MMsINC code: MMs00137509
Type: Neutral
Formula: C20H15ClN3+
SMILES:   Clc1ccc(cc1)\C=N\c1ccc(cc1)-c1[nH+]c2n(c1)C=CC=C2
InChI:   InChI=1/C20H14ClN3/c21-17-8-4-15(5-9-17)13-22-18-10-6-16(7-11-18)19-14-24-12-2-1-3-20(24)23-19/h1-14H/p+1/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.814 g/mol  logS: -5.64554  SlogP: 4.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281503  Sterimol/B1: 3.13915  Sterimol/B2: 3.29277  Sterimol/B3: 3.58341
  Sterimol/B4: 4.66434  Sterimol/L: 21.2786 
 
 Surface and Volume Properties
  Accessible surface: 610.522  Positive charged surface: 347.831  Negative charged surface: 262.691  Volume: 320.625
  Hydrophobic surface: 525.568  Hydrophilic surface: 84.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00137510
ASINEX-ZINC00502142