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KEYORGANICS-ZINC01405234

 MMsINC code: MMs02108943
Type: Neutral
Formula: C19H14Cl2N3+
SMILES:   Clc1cc2[nH+]c(n(c2cc1)Cc1ccccc1)-c1ccc(Cl)nc1
InChI:   InChI=1/C19H13Cl2N3/c20-15-7-8-17-16(10-15)23-19(14-6-9-18(21)22-11-14)24(17)12-13-4-2-1-3-5-13/h1-11H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.248 g/mol  logS: -6.64946  SlogP: 5.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172389  Sterimol/B1: 2.1787  Sterimol/B2: 2.64442  Sterimol/B3: 4.77308
  Sterimol/B4: 8.16052  Sterimol/L: 15.6134 
 
 Surface and Volume Properties
  Accessible surface: 560.11  Positive charged surface: 273.134  Negative charged surface: 286.975  Volume: 324.125
  Hydrophobic surface: 497.35  Hydrophilic surface: 62.76
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02108944
KEYORGANICS-ZINC01405234