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PUBCHEM-ZINC03869731

 MMsINC code: MMs03078858
Type: Neutral
Formula: C17H18N5O10P
SMILES:   P(OC(=O)c1cccc(O)c1O)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
InChI:   InChI=1/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.33 g/mol  logS: -2.40497  SlogP: -1.5618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344602  Sterimol/B1: 2.85658  Sterimol/B2: 3.31507  Sterimol/B3: 4.05506
  Sterimol/B4: 7.52222  Sterimol/L: 20.5737 
 
 Surface and Volume Properties
  Accessible surface: 712.599  Positive charged surface: 475.382  Negative charged surface: 237.218  Volume: 375.25
  Hydrophobic surface: 271.253  Hydrophilic surface: 441.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03078859
PUBCHEM-ZINC03869731