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PEAKDALE-ZINC01742759

 MMsINC code: MMs02615426
Type: Neutral
Formula: C11H11Cl2N2+
SMILES:   Clc1cc(cc(Cl)c1)-c1[nH+]c([nH]c1C)C
InChI:   InChI=1/C11H10Cl2N2/c1-6-11(15-7(2)14-6)8-3-9(12)5-10(13)4-8/h3-5H,1-2H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.129 g/mol  logS: -4.13415  SlogP: 3.41944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753005  Sterimol/B1: 2.06378  Sterimol/B2: 2.65496  Sterimol/B3: 4.2174
  Sterimol/B4: 7.4012  Sterimol/L: 12.4608 
 
 Surface and Volume Properties
  Accessible surface: 446.348  Positive charged surface: 223.071  Negative charged surface: 223.278  Volume: 216.375
  Hydrophobic surface: 390.275  Hydrophilic surface: 56.073
 
 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


MMs02615427
PEAKDALE-ZINC01742759