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PUBCHEM-ZINC04877312

 MMsINC code: MMs03180976
Type: Ionized
Formula: C8H10N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H10N3O6/c12-3-4-5(13)6(14)7(17-4)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-13H,3H2/q-1/t4-,5+,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.183 g/mol  logS: -0.91119  SlogP: -1.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193622  Sterimol/B1: 2.48267  Sterimol/B2: 3.27403  Sterimol/B3: 3.74377
  Sterimol/B4: 6.28309  Sterimol/L: 11.4774 
 
 Surface and Volume Properties
  Accessible surface: 386.258  Positive charged surface: 211.58  Negative charged surface: 174.678  Volume: 192
  Hydrophobic surface: 169.864  Hydrophilic surface: 216.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03180975
PUBCHEM-ZINC04877312