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KEYORGANICS-ZINC01386015

 MMsINC code: MMs02096335
Type: Neutral
Formula: C19H14Cl2N3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1cc(Cl)ccc1)cccc2
InChI:   InChI=1/C19H13Cl2N3/c20-14-6-3-5-13(11-14)12-24-17-9-2-1-8-16(17)23-19(24)15-7-4-10-22-18(15)21/h1-11H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6176 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: 0.188249  Sterimol/B1: 4.16427  Sterimol/B2: 4.30379  Sterimol/B3: 4.60904
  Sterimol/B4: 6.63575  Sterimol/L: 13.3878 
 
 Surface and Volume Properties
  Accessible surface: 541.801  Positive charged surface: 281.554  Negative charged surface: 260.247  Volume: 323.75
  Hydrophobic surface: 485.958  Hydrophilic surface: 55.843
 
 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


MMs02096336
KEYORGANICS-ZINC01386015