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APOLLO-ZINC00081227

 MMsINC code: MMs00042434
Type: Tautomer
Formula: C7H4Cl2N2
SMILES:   Clc1cc2nc[nH]c2cc1Cl
InChI:   InChI=1/C7H4Cl2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.029 g/mol  logS: -3.27316  SlogP: 2.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.42039e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09805  Sterimol/B3: 2.5578
  Sterimol/B4: 5.32624  Sterimol/L: 10.7106 
 
 Surface and Volume Properties
  Accessible surface: 332.443  Positive charged surface: 145.021  Negative charged surface: 187.422  Volume: 148.375
  Hydrophobic surface: 277.595  Hydrophilic surface: 54.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00042433
APOLLO-ZINC00081227