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NCID-ZINC01672456

 MMsINC code: MMs02308509
Type: Neutral
Formula: C6H8ClN2O2P
SMILES:   Clc1ccc(NP(O)(=O)N)cc1
InChI:   InChI=1/C6H8ClN2O2P/c7-5-1-3-6(4-2-5)9-12(8,10)11/h1-4H,(H4,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.569 g/mol  logS: -1.353  SlogP: 0.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725448  Sterimol/B1: 2.5424  Sterimol/B2: 3.01765  Sterimol/B3: 3.54009
  Sterimol/B4: 5.25724  Sterimol/L: 12.2937 
 
 Surface and Volume Properties
  Accessible surface: 367.466  Positive charged surface: 166.161  Negative charged surface: 201.305  Volume: 164
  Hydrophobic surface: 201.414  Hydrophilic surface: 166.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.