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ENAMINE-ZINC07001552

 MMsINC code: MMs01718133
Type: Neutral
Formula: C15H17N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC
InChI:   InChI=1/C15H17N3O3/c1-10-14(15(20)21-9-13(19)16-3)11(2)18(17-10)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.71987  SlogP: 1.39194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783731  Sterimol/B1: 2.31878  Sterimol/B2: 3.816  Sterimol/B3: 4.14847
  Sterimol/B4: 7.01239  Sterimol/L: 17.5509 
 
 Surface and Volume Properties
  Accessible surface: 560.347  Positive charged surface: 353.131  Negative charged surface: 207.216  Volume: 276.875
  Hydrophobic surface: 448.156  Hydrophilic surface: 112.191
 
 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.