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ENAMINE-ZINC03474222

 MMsINC code: MMs01462700
Type: Neutral
Formula: C14H15N3O4
SMILES:   O(C(=O)c1ccc(cc1)C#N)CC(=O)NC(=O)NC(C)C
InChI:   InChI=1/C14H15N3O4/c1-9(2)16-14(20)17-12(18)8-21-13(19)11-5-3-10(7-15)4-6-11/h3-6,9H,8H2,1-2H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.17306  SlogP: 0.949284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172138  Sterimol/B1: 2.45335  Sterimol/B2: 3.89101  Sterimol/B3: 4.07637
  Sterimol/B4: 4.33584  Sterimol/L: 19.7433 
 
 Surface and Volume Properties
  Accessible surface: 559.665  Positive charged surface: 336.463  Negative charged surface: 223.202  Volume: 270
  Hydrophobic surface: 300.859  Hydrophilic surface: 258.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.