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ENAMINE-ZINC05413323

 MMsINC code: MMs01610240
Type: Neutral
Formula: C13H15N3O2
SMILES:   o1nc(C)c(N=Nc2ccc(OCC)cc2)c1C
InChI:   InChI=1/C13H15N3O2/c1-4-17-12-7-5-11(6-8-12)14-15-13-9(2)16-18-10(13)3/h5-8H,4H2,1-3H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.9284  SlogP: 4.10554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122345  Sterimol/B1: 2.50765  Sterimol/B2: 2.51148  Sterimol/B3: 4.28853
  Sterimol/B4: 4.96311  Sterimol/L: 15.7171 
 
 Surface and Volume Properties
  Accessible surface: 500.595  Positive charged surface: 299.333  Negative charged surface: 201.262  Volume: 241.875
  Hydrophobic surface: 443.855  Hydrophilic surface: 56.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.