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CHEMDIV-ZINC03909927

 MMsINC code: MMs00920688
Type: Neutral
Formula: C18H13Cl2N4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)Nc1ccc(Cl)cc1
InChI:   InChI=1/C18H12Cl2N4/c19-12-4-7-14(8-5-12)22-18-17(15-3-1-2-10-21-15)23-16-9-6-13(20)11-24(16)18/h1-11,22H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.236 g/mol  logS: -5.19387  SlogP: 4.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685608  Sterimol/B1: 3.20116  Sterimol/B2: 3.65826  Sterimol/B3: 4.49405
  Sterimol/B4: 7.47151  Sterimol/L: 15.1571 
 
 Surface and Volume Properties
  Accessible surface: 580.03  Positive charged surface: 291.548  Negative charged surface: 288.482  Volume: 317.25
  Hydrophobic surface: 514.798  Hydrophilic surface: 65.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00920689
CHEMDIV-ZINC03909927