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NCID-ZINC02022044

 MMsINC code: MMs02377528
Type: Neutral
Formula: C17H14ClN2O3P
SMILES:   Clc1ccc(nc1)NP(Oc1ccccc1)(Oc1ccccc1)=O
InChI:   InChI=1/C17H14ClN2O3P/c18-14-11-12-17(19-13-14)20-24(21,22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13H,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.737 g/mol  logS: -4.3241  SlogP: 4.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112177  Sterimol/B1: 3.06926  Sterimol/B2: 3.91512  Sterimol/B3: 4.72081
  Sterimol/B4: 9.45671  Sterimol/L: 14.4089 
 
 Surface and Volume Properties
  Accessible surface: 574.705  Positive charged surface: 284.817  Negative charged surface: 289.888  Volume: 315.5
  Hydrophobic surface: 523.511  Hydrophilic surface: 51.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.