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NCID-ZINC01580075

 MMsINC code: MMs02237747
Type: Neutral
Formula: C7H5Cl2N2+
SMILES:   Clc1cc2[nH+]c(Cl)[nH]c2cc1
InChI:   InChI=1/C7H4Cl2N2/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.38161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.037 g/mol  logS: -3.85051  SlogP: 2.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42221e-08  Sterimol/B1: 2.09723  Sterimol/B2: 2.09753  Sterimol/B3: 3.24911
  Sterimol/B4: 4.77942  Sterimol/L: 11.829 
 
 Surface and Volume Properties
  Accessible surface: 343.009  Positive charged surface: 141.32  Negative charged surface: 201.689  Volume: 151.875
  Hydrophobic surface: 259.382  Hydrophilic surface: 83.627
 
 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


MMs02237748
NCID-ZINC01580075