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NCID-ZINC04974688

 MMsINC code: MMs02422728
Type: Ionized
Formula: C9H9N2O5-
SMILES:   O1C2N3C=CC(=O)N=C3OC(C1CO)C2[O-]
InChI:   InChI=1/C9H9N2O5/c12-3-4-7-6(14)8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12H,3H2/q-1/t4-,6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.18 g/mol  logS: -0.62492  SlogP: -1.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25924  Sterimol/B1: 2.83923  Sterimol/B2: 3.62123  Sterimol/B3: 3.90749
  Sterimol/B4: 5.15431  Sterimol/L: 10.234 
 
 Surface and Volume Properties
  Accessible surface: 377.064  Positive charged surface: 201.403  Negative charged surface: 175.661  Volume: 179.625
  Hydrophobic surface: 197.026  Hydrophilic surface: 180.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02422727
NCID-ZINC04974688