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CHEMBRIDGE-ZINC02847156

 MMsINC code: MMs00726324
Type: Neutral
Formula: C11H15N3O
SMILES:   OCCCNc1nc2c(n1C)cccc2
InChI:   InChI=1/C11H15N3O/c1-14-10-6-3-2-5-9(10)13-11(14)12-7-4-8-15/h2-3,5-6,15H,4,7-8H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -2.09602  SlogP: 1.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174919  Sterimol/B1: 1.969  Sterimol/B2: 2.38012  Sterimol/B3: 2.51246
  Sterimol/B4: 7.1252  Sterimol/L: 15.2186 
 
 Surface and Volume Properties
  Accessible surface: 446.074  Positive charged surface: 329.366  Negative charged surface: 116.708  Volume: 209.625
  Hydrophobic surface: 347.758  Hydrophilic surface: 98.316
 
 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.