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PUBCHEM-ZINC05931326

 MMsINC code: MMs03449831
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)=58.7429 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: 0.0361285  Sterimol/B1: 2.17753  Sterimol/B2: 3.15586  Sterimol/B3: 4.40093
  Sterimol/B4: 8.39618  Sterimol/L: 19.8187 
 
 Surface and Volume Properties
  Accessible surface: 672.464  Positive charged surface: 472.947  Negative charged surface: 199.517  Volume: 357.75
  Hydrophobic surface: 439.223  Hydrophilic surface: 233.241
 
 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.