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NCID-ZINC05492682

 MMsINC code: MMs02466122
Type: Neutral
Formula: C15H26N3O8P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OCCC)(OCCC)=O
InChI:   InChI=1/C15H26N3O8P/c1-3-7-23-27(22,24-8-4-2)25-9-10-12(19)13(20)14(26-10)18-6-5-11(16)17-15(18)21/h5-6,10,12-14,19-20H,3-4,7-9H2,1-2H3,(H2,16,17,21)/t10-,12-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.36 g/mol  logS: -1.60831  SlogP: -0.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056533  Sterimol/B1: 2.22702  Sterimol/B2: 3.79723  Sterimol/B3: 4.19344
  Sterimol/B4: 10.0108  Sterimol/L: 17.1731 
 
 Surface and Volume Properties
  Accessible surface: 696.438  Positive charged surface: 484.045  Negative charged surface: 212.393  Volume: 354.5
  Hydrophobic surface: 390.91  Hydrophilic surface: 305.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.