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PUBCHEM-ZINC05544698

 MMsINC code: MMs03303218
Type: Ionized
Formula: C9H11N3O6-2
SMILES:   O1C(CO)C(O)C([O-])C1n1cnc(C(=O)[O-])c1N
InChI:   InChI=1/C9H12N3O6/c10-7-4(9(16)17)11-2-12(7)8-6(15)5(14)3(1-13)18-8/h2-3,5-6,8,13-14H,1,10H2,(H,16,17)/q-1/p-1/t3-,5+,6-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.202 g/mol  logS: 0.06587  SlogP: -3.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753516  Sterimol/B1: 2.40801  Sterimol/B2: 3.02386  Sterimol/B3: 3.26299
  Sterimol/B4: 6.38879  Sterimol/L: 12.7016 
 
 Surface and Volume Properties
  Accessible surface: 415.247  Positive charged surface: 234.889  Negative charged surface: 180.358  Volume: 206
  Hydrophobic surface: 160.726  Hydrophilic surface: 254.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  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:


MMs03303217
PUBCHEM-ZINC05544698