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ENAMINE-ZINC03453215

 MMsINC code: MMs01452047
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)N
InChI:   InChI=1/C14H15N3O3/c1-9-13(14(19)20-8-12(15)18)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.82586  SlogP: 1.13124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749516  Sterimol/B1: 2.31568  Sterimol/B2: 3.23137  Sterimol/B3: 4.41711
  Sterimol/B4: 6.86286  Sterimol/L: 16.1585 
 
 Surface and Volume Properties
  Accessible surface: 524.451  Positive charged surface: 302.055  Negative charged surface: 222.396  Volume: 257.875
  Hydrophobic surface: 358.691  Hydrophilic surface: 165.76
 
 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.