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NCID-ZINC01693856

 MMsINC code: MMs02325275
Type: Neutral
Formula: C16H19N5O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.355 g/mol  logS: -2.51987  SlogP: -1.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148727  Sterimol/B1: 2.08958  Sterimol/B2: 3.90387  Sterimol/B3: 5.56429
  Sterimol/B4: 9.88466  Sterimol/L: 15.5043 
 
 Surface and Volume Properties
  Accessible surface: 645.246  Positive charged surface: 415.724  Negative charged surface: 229.521  Volume: 342.625
  Hydrophobic surface: 362.754  Hydrophilic surface: 282.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.