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PUBCHEM-ZINC05931332

 MMsINC code: MMs03449835
Type: Neutral
Formula: C18H20N5O5P
SMILES:   P1(Oc2c(CO1)cccc2C)(OCC1OC(n2c3ncnc(N)c3nc2)CC1)=O
InChI:   InChI=1/C18H20N5O5P/c1-11-3-2-4-12-7-25-29(24,28-16(11)12)26-8-13-5-6-14(27-13)23-10-22-15-17(19)20-9-21-18(15)23/h2-4,9-10,13-14H,5-8H2,1H3,(H2,19,20,21)/t13-,14+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.362 g/mol  logS: -4.23419  SlogP: 2.42012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868499  Sterimol/B1: 2.03407  Sterimol/B2: 5.10454  Sterimol/B3: 5.66898
  Sterimol/B4: 6.98017  Sterimol/L: 18.7662 
 
 Surface and Volume Properties
  Accessible surface: 678.497  Positive charged surface: 477.139  Negative charged surface: 201.358  Volume: 358.5
  Hydrophobic surface: 441.854  Hydrophilic surface: 236.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.