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PUBCHEM-ZINC05882096

 MMsINC code: MMs03426907
Type: Neutral
Formula: C14H25N6O4P
SMILES:   P(OC(C)C)(OC(C)C)(=O)COCCn1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C14H25N6O4P/c1-9(2)23-25(21,24-10(3)4)8-22-6-5-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,9-10H,5-6,8H2,1-4H3,(H4,15,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.366 g/mol  logS: -2.89853  SlogP: 1.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106414  Sterimol/B1: 2.17246  Sterimol/B2: 3.54623  Sterimol/B3: 5.9868
  Sterimol/B4: 8.04966  Sterimol/L: 16.1663 
 
 Surface and Volume Properties
  Accessible surface: 663.503  Positive charged surface: 500.158  Negative charged surface: 163.345  Volume: 342.5
  Hydrophobic surface: 349.457  Hydrophilic surface: 314.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.