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PUBCHEM-ZINC00513528

 MMsINC code: MMs02697200
Type: Neutral
Formula: C13H19N3O
SMILES:   OCC(Nc1nc2c(n1CC)cccc2)CC
InChI:   InChI=1/C13H19N3O/c1-3-10(9-17)14-13-15-11-7-5-6-8-12(11)16(13)4-2/h5-8,10,17H,3-4,9H2,1-2H3,(H,14,15)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.75044  SlogP: 2.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126725  Sterimol/B1: 2.48985  Sterimol/B2: 2.8752  Sterimol/B3: 5.09505
  Sterimol/B4: 7.25035  Sterimol/L: 13.316 
 
 Surface and Volume Properties
  Accessible surface: 468.328  Positive charged surface: 334.674  Negative charged surface: 133.653  Volume: 244
  Hydrophobic surface: 362.403  Hydrophilic surface: 105.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.