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NCID-ZINC05552502

 MMsINC code: MMs02474620
Type: Neutral
Formula: C16H20N6O9
SMILES:   O1C(CO)C(O)C(O)C1N1C=2N(N=C1)C(=O)c1ncn(c1N=2)C1OC(CO)C(O)C1
O
InChI:   InChI=1/C16H20N6O9/c23-1-5-8(25)10(27)14(30-5)20-3-17-7-12(20)19-16-21(4-18-22(16)13(7)29)15-11(28)9(26)6(2-24)31-15/h3-6,8-11,14-15,23-28H,1-2H2/t5-,6-,8+,9+,10+,11+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.369 g/mol  logS: -0.5514  SlogP: -4.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888655  Sterimol/B1: 3.65145  Sterimol/B2: 4.02852  Sterimol/B3: 4.07045
  Sterimol/B4: 8.36189  Sterimol/L: 15.5541 
 
 Surface and Volume Properties
  Accessible surface: 612.033  Positive charged surface: 450.532  Negative charged surface: 161.501  Volume: 350.5
  Hydrophobic surface: 247.211  Hydrophilic surface: 364.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02474621
NCID-ZINC05552502