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IBS-ZINC00553383

 MMsINC code: MMs01754792
Type: Neutral
Formula: C6H4ClN3O
SMILES:   Clc1nccc2NC(=O)Nc12
InChI:   InChI=1/C6H4ClN3O/c7-5-4-3(1-2-8-5)9-6(11)10-4/h1-2H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.571 g/mol  logS: -1.39396  SlogP: 1.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.47534e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09864  Sterimol/B3: 2.54888
  Sterimol/B4: 6.47543  Sterimol/L: 9.98073 
 
 Surface and Volume Properties
  Accessible surface: 311.635  Positive charged surface: 166.337  Negative charged surface: 145.298  Volume: 133.5
  Hydrophobic surface: 175.435  Hydrophilic surface: 136.2
 
 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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Ions/Tautomers related molecules: no related molecules available.