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PUBCHEM-ZINC01558168

 MMsINC code: MMs02814438
Type: Neutral
Formula: C6H9N3O4
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])CO
InChI:   InChI=1/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.155 g/mol  logS: -0.87  SlogP: -0.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979443  Sterimol/B1: 2.54051  Sterimol/B2: 2.88163  Sterimol/B3: 3.23443
  Sterimol/B4: 5.87863  Sterimol/L: 11.1615 
 
 Surface and Volume Properties
  Accessible surface: 353.548  Positive charged surface: 215.54  Negative charged surface: 138.007  Volume: 157
  Hydrophobic surface: 146.912  Hydrophilic surface: 206.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.