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NCID-ZINC01708087

 MMsINC code: MMs02336051
Type: Neutral
Formula: C16H18N4O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncncc2nc1
InChI:   InChI=1/C16H18N4O7/c1-8(21)24-5-12-13(25-9(2)22)14(26-10(3)23)16(27-12)20-7-19-11-4-17-6-18-15(11)20/h4,6-7,12-14,16H,5H2,1-3H3/t12-,13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.341 g/mol  logS: -2.78475  SlogP: 0.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135046  Sterimol/B1: 2.3196  Sterimol/B2: 4.22415  Sterimol/B3: 4.63971
  Sterimol/B4: 9.87075  Sterimol/L: 15.1212 
 
 Surface and Volume Properties
  Accessible surface: 613.507  Positive charged surface: 416.494  Negative charged surface: 197.013  Volume: 326.25
  Hydrophobic surface: 425.874  Hydrophilic surface: 187.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.