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PUBCHEM-ZINC05502839

 MMsINC code: MMs03289813
Type: Neutral
Formula: C8H9N3O3
SMILES:   O=C1n2c(CC(N1)C(OC)=O)cnc2
InChI:   InChI=1/C8H9N3O3/c1-14-7(12)6-2-5-3-9-4-11(5)8(13)10-6/h3-4,6H,2H2,1H3,(H,10,13)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -0.8566  SlogP: -0.46153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257823  Sterimol/B1: 2.73155  Sterimol/B2: 3.76798  Sterimol/B3: 4.63877
  Sterimol/B4: 4.64843  Sterimol/L: 10.7849 
 
 Surface and Volume Properties
  Accessible surface: 371.547  Positive charged surface: 288.942  Negative charged surface: 82.6051  Volume: 167.125
  Hydrophobic surface: 245.879  Hydrophilic surface: 125.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.