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PUBCHEM-ZINC01857406

 MMsINC code: MMs02828367
Type: Neutral
Formula: C11H16N3O3P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1ncn(c1)C)\C#N
InChI:   InChI=1/C11H16N3O3P/c1-4-16-18(15,17-5-2)11(7-12)6-10-8-14(3)9-13-10/h6,8-9H,4-5H2,1-3H3/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.51241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.241 g/mol  logS: -1.63359  SlogP: 1.83968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546491  Sterimol/B1: 2.03704  Sterimol/B2: 3.46043  Sterimol/B3: 4.18217
  Sterimol/B4: 8.28289  Sterimol/L: 15.1294 
 
 Surface and Volume Properties
  Accessible surface: 527.738  Positive charged surface: 368.445  Negative charged surface: 159.293  Volume: 253
  Hydrophobic surface: 366.847  Hydrophilic surface: 160.891
 
 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.