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PUBCHEM-ZINC04773321

 MMsINC code: MMs03168958
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(COC(=O)C)C(O)C(O)C1n1c2ncnc(N)c2cc1
InChI:   InChI=1/C13H16N4O5/c1-6(18)21-4-8-9(19)10(20)13(22-8)17-3-2-7-11(14)15-5-16-12(7)17/h2-3,5,8-10,13,19-20H,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)=76.348 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: 0.0650914  Sterimol/B1: 2.11738  Sterimol/B2: 2.82437  Sterimol/B3: 3.75483
  Sterimol/B4: 7.81074  Sterimol/L: 15.3357 
 
 Surface and Volume Properties
  Accessible surface: 530.402  Positive charged surface: 371.787  Negative charged surface: 153.197  Volume: 268.875
  Hydrophobic surface: 250.668  Hydrophilic surface: 279.734
 
 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.