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APOLLO-ZINC00128936

 MMsINC code: MMs00043272
Type: Neutral
Formula: C8H7Cl2N2+
SMILES:   Clc1cc2[nH]c([nH+]c2cc1Cl)C
InChI:   InChI=1/C8H6Cl2N2/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,1H3,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.064 g/mol  logS: -3.24106  SlogP: 2.59722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139189  Sterimol/B1: 2.09827  Sterimol/B2: 2.52793  Sterimol/B3: 4.01452
  Sterimol/B4: 4.01514  Sterimol/L: 11.4604 
 
 Surface and Volume Properties
  Accessible surface: 366.658  Positive charged surface: 176.296  Negative charged surface: 190.361  Volume: 168.125
  Hydrophobic surface: 288.516  Hydrophilic surface: 78.142
 
 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


MMs00043273
APOLLO-ZINC00128936