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PUBCHEM-ZINC05334433

 MMsINC code: MMs03242874
Type: Neutral
Formula: C12H18N3O3P
SMILES:   P(OCC)(OCC)(=O)CCn1nnc2c1cccc2
InChI:   InChI=1/C12H18N3O3P/c1-3-17-19(16,18-4-2)10-9-15-12-8-6-5-7-11(12)13-14-15/h5-8H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.268 g/mol  logS: -1.72593  SlogP: 1.8936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064889  Sterimol/B1: 2.22677  Sterimol/B2: 3.40162  Sterimol/B3: 3.64449
  Sterimol/B4: 8.1666  Sterimol/L: 15.0114 
 
 Surface and Volume Properties
  Accessible surface: 537.5  Positive charged surface: 329.238  Negative charged surface: 208.261  Volume: 264.875
  Hydrophobic surface: 396.604  Hydrophilic surface: 140.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.