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MAYBRIDGE-ZINC00122791

 MMsINC code: MMs02135590
Type: Neutral
Formula: C9H9N3O3
SMILES:   o1nc(C(OC)=O)c(-c2n[nH]cc2)c1C
InChI:   InChI=1/C9H9N3O3/c1-5-7(6-3-4-10-11-6)8(12-15-5)9(13)14-2/h3-4H,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -1.71049  SlogP: 1.15972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484182  Sterimol/B1: 2.48227  Sterimol/B2: 2.62818  Sterimol/B3: 3.0497
  Sterimol/B4: 7.067  Sterimol/L: 11.5084 
 
 Surface and Volume Properties
  Accessible surface: 404.551  Positive charged surface: 243.578  Negative charged surface: 156.531  Volume: 183.25
  Hydrophobic surface: 246.573  Hydrophilic surface: 157.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.