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PUBCHEM-ZINC02041272

 MMsINC code: MMs02863089
Type: Neutral
Formula: C5H11N2O2P
SMILES:   P(OCC)(=O)(N(C)C)C#N
InChI:   InChI=1/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.129 g/mol  logS: 0.10977  SlogP: 0.188484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853644  Sterimol/B1: 2.5736  Sterimol/B2: 3.11212  Sterimol/B3: 3.81327
  Sterimol/B4: 5.87634  Sterimol/L: 11.0804 
 
 Surface and Volume Properties
  Accessible surface: 355.005  Positive charged surface: 251.7  Negative charged surface: 103.304  Volume: 152.5
  Hydrophobic surface: 230.714  Hydrophilic surface: 124.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.