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ENAMINE-ZINC03235121

 MMsINC code: MMs01321298
Type: Neutral
Formula: C15H15N3O4
SMILES:   O(C)c1ccccc1CNC(=O)COC(=O)c1nccnc1
InChI:   InChI=1/C15H15N3O4/c1-21-13-5-3-2-4-11(13)8-18-14(19)10-22-15(20)12-9-16-6-7-17-12/h2-7,9H,8,10H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -1.3941  SlogP: 1.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518073  Sterimol/B1: 2.32751  Sterimol/B2: 3.39821  Sterimol/B3: 4.29672
  Sterimol/B4: 7.1863  Sterimol/L: 18.4761 
 
 Surface and Volume Properties
  Accessible surface: 570.702  Positive charged surface: 417.173  Negative charged surface: 153.53  Volume: 277.75
  Hydrophobic surface: 433.478  Hydrophilic surface: 137.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.