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PUBCHEM-ZINC04877312

 MMsINC code: MMs03180975
Type: Neutral
Formula: C8H11N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H11N3O6/c12-3-4-5(13)6(14)7(17-4)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5+,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.191 g/mol  logS: -0.83967  SlogP: -1.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184279  Sterimol/B1: 2.39768  Sterimol/B2: 3.26835  Sterimol/B3: 3.81774
  Sterimol/B4: 5.846  Sterimol/L: 11.8807 
 
 Surface and Volume Properties
  Accessible surface: 410.259  Positive charged surface: 264.752  Negative charged surface: 145.507  Volume: 196
  Hydrophobic surface: 161.706  Hydrophilic surface: 248.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03180976
PUBCHEM-ZINC04877312