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PUBCHEM-ZINC05502179

 MMsINC code: MMs03289346
Type: Neutral
Formula: C11H16N3O3P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1nc[nH]c1C)\C#N
InChI:   InChI=1/C11H16N3O3P/c1-4-16-18(15,17-5-2)10(7-12)6-11-9(3)13-8-14-11/h6,8H,4-5H2,1-3H3,(H,13,14)/b10-6+

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Potential Energy
Epot(MMFF94)=7.75227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.241 g/mol  logS: -2.05297  SlogP: 1.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697515  Sterimol/B1: 2.47374  Sterimol/B2: 3.08929  Sterimol/B3: 5.22068
  Sterimol/B4: 7.55464  Sterimol/L: 13.9116 
 
 Surface and Volume Properties
  Accessible surface: 524.482  Positive charged surface: 350.562  Negative charged surface: 173.92  Volume: 251.5
  Hydrophobic surface: 346.819  Hydrophilic surface: 177.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.