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ASINEX-ZINC02027421

 MMsINC code: MMs00260882
Type: Neutral
Formula: C11H15N3O
SMILES:   OCCCCn1c2c(nc1)cc(N)cc2
InChI:   InChI=1/C11H15N3O/c12-9-3-4-11-10(7-9)13-8-14(11)5-1-2-6-15/h3-4,7-8,15H,1-2,5-6,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.62047  SlogP: 1.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056361  Sterimol/B1: 2.51432  Sterimol/B2: 2.82188  Sterimol/B3: 3.44093
  Sterimol/B4: 6.24374  Sterimol/L: 14.4116 
 
 Surface and Volume Properties
  Accessible surface: 437.096  Positive charged surface: 324.579  Negative charged surface: 112.518  Volume: 208
  Hydrophobic surface: 293.698  Hydrophilic surface: 143.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.