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NCID-ZINC05370846

 MMsINC code: MMs02455751
Type: Neutral
Formula: C12H20N2O7
SMILES:   OC(C(O)C(O)CO)c1ncc(nc1)CC(O)C(O)CO
InChI:   InChI=1/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.299 g/mol  logS: 2.23475  SlogP: -3.42383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631546  Sterimol/B1: 2.44954  Sterimol/B2: 2.51782  Sterimol/B3: 4.78239
  Sterimol/B4: 5.09998  Sterimol/L: 17.5913 
 
 Surface and Volume Properties
  Accessible surface: 538.151  Positive charged surface: 403.079  Negative charged surface: 135.073  Volume: 267.5
  Hydrophobic surface: 243.407  Hydrophilic surface: 294.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.