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NCID-ZINC05439600

 MMsINC code: MMs02462924
Type: Ionized
Formula: C11H12N3O5-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=Nc2[nH]ccc2C1=O
InChI:   InChI=1/C11H12N3O5/c15-3-6-7(16)8(17)11(19-6)14-4-13-9-5(10(14)18)1-2-12-9/h1-2,4,6-8,11-12,15-16H,3H2/q-1/t6-,7+,8+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.233 g/mol  logS: -0.37233  SlogP: -0.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114199  Sterimol/B1: 2.50149  Sterimol/B2: 3.38336  Sterimol/B3: 3.59531
  Sterimol/B4: 5.90669  Sterimol/L: 12.473 
 
 Surface and Volume Properties
  Accessible surface: 431.324  Positive charged surface: 259.53  Negative charged surface: 171.794  Volume: 221.5
  Hydrophobic surface: 216.713  Hydrophilic surface: 214.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02462923
NCID-ZINC05439600