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PUBCHEM-ZINC04830498

 MMsINC code: MMs03176697
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(CO)C(OC(=O)C)C(O)C1n1c2ncnc(N)c2cc1
InChI:   InChI=1/C13H16N4O5/c1-6(19)21-10-8(4-18)22-13(9(10)20)17-3-2-7-11(14)15-5-16-12(7)17/h2-3,5,8-10,13,18,20H,4H2,1H3,(H2,14,15,16)/t8-,9+,10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -1.92351  SlogP: -0.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636175  Sterimol/B1: 2.57809  Sterimol/B2: 3.22036  Sterimol/B3: 3.5266
  Sterimol/B4: 7.21738  Sterimol/L: 16.0067 
 
 Surface and Volume Properties
  Accessible surface: 525.658  Positive charged surface: 362.082  Negative charged surface: 158.424  Volume: 266.5
  Hydrophobic surface: 254.909  Hydrophilic surface: 270.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.