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PUBCHEM-ZINC05847823

 MMsINC code: MMs03414818
Type: Neutral
Formula: C8H6ClN3O
SMILES:   Clc1ccccc1C1OC(N=N1)=N
InChI:   InChI=1/C8H6ClN3O/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4,7,10H/b10-8+/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.609 g/mol  logS: -2.82661  SlogP: 2.85127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09188  Sterimol/B1: 2.52325  Sterimol/B2: 3.19354  Sterimol/B3: 3.26034
  Sterimol/B4: 6.37194  Sterimol/L: 11.1986 
 
 Surface and Volume Properties
  Accessible surface: 357.639  Positive charged surface: 144.534  Negative charged surface: 213.105  Volume: 165
  Hydrophobic surface: 226.448  Hydrophilic surface: 131.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.