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NCID-ZINC05105279

 MMsINC code: MMs02441597
Type: Neutral
Formula: C16H19N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1nc(C)c(nn1)C
InChI:   InChI=1/C16H19N7O4/c1-6-7(2)21-22-14(20-6)8-3-23(15-10(8)13(17)18-5-19-15)16-12(26)11(25)9(4-24)27-16/h3,5,9,11-12,16,24-26H,4H2,1-2H3,(H2,17,18,19)/t9-,11+,12+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.373 g/mol  logS: -3.041  SlogP: -0.81066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801438  Sterimol/B1: 2.47575  Sterimol/B2: 2.74456  Sterimol/B3: 5.1298
  Sterimol/B4: 9.71011  Sterimol/L: 15.1316 
 
 Surface and Volume Properties
  Accessible surface: 606.408  Positive charged surface: 433.847  Negative charged surface: 168.245  Volume: 326.125
  Hydrophobic surface: 313.712  Hydrophilic surface: 292.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.