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PUBCHEM-ZINC03631168

 MMsINC code: MMs03027572
Type: Neutral
Formula: C12H15N2O3P
SMILES:   P(OCC)(O\N=C(\C#N)/c1ccccc1)(=O)CC
InChI:   InChI=1/C12H15N2O3P/c1-3-16-18(15,4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.237 g/mol  logS: -2.82733  SlogP: 2.11018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139732  Sterimol/B1: 2.50213  Sterimol/B2: 3.3721  Sterimol/B3: 4.1952
  Sterimol/B4: 7.92609  Sterimol/L: 12.6664 
 
 Surface and Volume Properties
  Accessible surface: 511.64  Positive charged surface: 293.048  Negative charged surface: 218.592  Volume: 250.625
  Hydrophobic surface: 347.149  Hydrophilic surface: 164.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.