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ASINEX-ZINC04385935

 MMsINC code: MMs00330617
Type: Neutral
Formula: C10H9Cl2N2+
SMILES:   Clc1cc(Cl)ccc1Cn1cc[nH+]c1
InChI:   InChI=1/C10H8Cl2N2/c11-9-2-1-8(10(12)5-9)6-14-4-3-13-7-14/h1-5,7H,6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.102 g/mol  logS: -3.0952  SlogP: 2.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172842  Sterimol/B1: 2.43898  Sterimol/B2: 3.51112  Sterimol/B3: 3.60274
  Sterimol/B4: 5.81364  Sterimol/L: 12.6205 
 
 Surface and Volume Properties
  Accessible surface: 405.206  Positive charged surface: 238.875  Negative charged surface: 166.331  Volume: 200.125
  Hydrophobic surface: 300.802  Hydrophilic surface: 104.404
 
 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


MMs00330618
ASINEX-ZINC04385935