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PUBCHEM-ZINC01567261

 MMsINC code: MMs02814708
Type: Neutral
Formula: C6H9N3O2
SMILES:   O(C(=O)c1n(C)c(nc1)N)C
InChI:   InChI=1/C6H9N3O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.13856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.74038  SlogP: 0.1481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268919  Sterimol/B1: 2.03819  Sterimol/B2: 2.38207  Sterimol/B3: 2.51308
  Sterimol/B4: 6.13334  Sterimol/L: 10.8896 
 
 Surface and Volume Properties
  Accessible surface: 334.83  Positive charged surface: 274.444  Negative charged surface: 60.3861  Volume: 142.375
  Hydrophobic surface: 199.2  Hydrophilic surface: 135.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.