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NCID-ZINC01870284

 MMsINC code: MMs02376054
Type: Neutral
Formula: C7H6NO3P
SMILES:   P(O)(O)(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C7H6NO3P/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-20.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.103 g/mol  logS: -1.09581  SlogP: -0.708916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044987  Sterimol/B1: 2.45512  Sterimol/B2: 2.68153  Sterimol/B3: 3.40824
  Sterimol/B4: 4.84934  Sterimol/L: 11.9541 
 
 Surface and Volume Properties
  Accessible surface: 349.425  Positive charged surface: 155.659  Negative charged surface: 193.766  Volume: 152
  Hydrophobic surface: 138.199  Hydrophilic surface: 211.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.