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PUBCHEM-ZINC05545628

 MMsINC code: MMs03303435
Type: Neutral
Formula: C16H19N5O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(N)c(cc3N=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.357 g/mol  logS: -2.0161  SlogP: -1.80698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602726  Sterimol/B1: 2.58818  Sterimol/B2: 2.94569  Sterimol/B3: 3.64841
  Sterimol/B4: 10.2138  Sterimol/L: 15.3309 
 
 Surface and Volume Properties
  Accessible surface: 573.213  Positive charged surface: 366.091  Negative charged surface: 207.121  Volume: 319
  Hydrophobic surface: 227.072  Hydrophilic surface: 346.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.