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PUBCHEM-ZINC04774238

 MMsINC code: MMs03169231
Type: Neutral
Formula: C11H16N2O6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)Nc1ncccc1
InChI:   InChI=1/C11H16N2O6/c14-5-6(15)8(16)9(17)10(18)11(19)13-7-3-1-2-4-12-7/h1-4,6,8-10,14-18H,5H2,(H,12,13,19)/t6-,8-,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: 0.37261  SlogP: -2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521078  Sterimol/B1: 2.40621  Sterimol/B2: 2.85581  Sterimol/B3: 3.72706
  Sterimol/B4: 5.58492  Sterimol/L: 16.1515 
 
 Surface and Volume Properties
  Accessible surface: 481.757  Positive charged surface: 321.371  Negative charged surface: 160.386  Volume: 235.75
  Hydrophobic surface: 252.992  Hydrophilic surface: 228.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.