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IBS-ZINC02311886

 MMsINC code: MMs01829667
Type: Neutral
Formula: C9H12NO4P
SMILES:   P(OC)(OC)(=O)\N=C(/O)\c1ccccc1
InChI:   InChI=1/C9H12NO4P/c1-13-15(12,14-2)10-9(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.56774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.172 g/mol  logS: -1.58181  SlogP: 1.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15806  Sterimol/B1: 1.969  Sterimol/B2: 2.88077  Sterimol/B3: 4.19213
  Sterimol/B4: 7.45789  Sterimol/L: 12.0537 
 
 Surface and Volume Properties
  Accessible surface: 437.044  Positive charged surface: 289.565  Negative charged surface: 147.48  Volume: 203.25
  Hydrophobic surface: 355.886  Hydrophilic surface: 81.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.