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PUBCHEM-ZINC03873782

 MMsINC code: MMs03082044
Type: Neutral
Formula: C11H16N5O6P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)C
InChI:   InChI=1/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.252 g/mol  logS: -0.84088  SlogP: -2.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810726  Sterimol/B1: 2.21959  Sterimol/B2: 3.30463  Sterimol/B3: 4.16385
  Sterimol/B4: 7.18254  Sterimol/L: 15.9665 
 
 Surface and Volume Properties
  Accessible surface: 560.924  Positive charged surface: 407.87  Negative charged surface: 153.054  Volume: 276.875
  Hydrophobic surface: 220.147  Hydrophilic surface: 340.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03082045
PUBCHEM-ZINC03873782