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PUBCHEM-ZINC04513817

 MMsINC code: MMs03127071
Type: Neutral
Formula: C10H15N6O6P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)N
InChI:   InChI=1/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.24 g/mol  logS: -0.9268  SlogP: -2.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626474  Sterimol/B1: 2.61879  Sterimol/B2: 4.18392  Sterimol/B3: 4.90635
  Sterimol/B4: 5.24932  Sterimol/L: 15.1905 
 
 Surface and Volume Properties
  Accessible surface: 542.532  Positive charged surface: 379.887  Negative charged surface: 162.644  Volume: 266.75
  Hydrophobic surface: 133.087  Hydrophilic surface: 409.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03127072
PUBCHEM-ZINC04513817