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PUBCHEM-ZINC05114223

 MMsINC code: MMs03202316
Type: Neutral
Formula: C9H14N2O5
SMILES:   OC(C(O)C(O)CO)c1[nH]c(nc1)C(=O)C
InChI:   InChI=1/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: 0.55049  SlogP: -1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760194  Sterimol/B1: 2.50753  Sterimol/B2: 3.54151  Sterimol/B3: 4.15673
  Sterimol/B4: 4.44405  Sterimol/L: 14.7883 
 
 Surface and Volume Properties
  Accessible surface: 433.58  Positive charged surface: 296.288  Negative charged surface: 137.292  Volume: 200.5
  Hydrophobic surface: 208.755  Hydrophilic surface: 224.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.