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ASINEX-ZINC00099754

 MMsINC code: MMs00074722
Type: Neutral
Formula: C13H17N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C1CCCC1
InChI:   InChI=1/C13H17N3O/c1-8-7-9(2)14-12-11(8)13(17)15-16(12)10-5-3-4-6-10/h7,10H,3-6H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -3.23307  SlogP: 2.96434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802588  Sterimol/B1: 3.26713  Sterimol/B2: 3.2755  Sterimol/B3: 3.6135
  Sterimol/B4: 7.05862  Sterimol/L: 12.5801 
 
 Surface and Volume Properties
  Accessible surface: 470.521  Positive charged surface: 332.441  Negative charged surface: 132.542  Volume: 232
  Hydrophobic surface: 399.189  Hydrophilic surface: 71.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.