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MAYBRIDGE-ZINC00157720

 MMsINC code: MMs02143396
Type: Neutral
Formula: C13H19N3O4
SMILES:   o1nc(cc1C)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C13H19N3O4/c1-3-19-13(18)16-6-4-10(5-7-16)14-12(17)11-8-9(2)20-15-11/h8,10H,3-7H2,1-2H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -1.66666  SlogP: 1.33372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428835  Sterimol/B1: 2.20636  Sterimol/B2: 3.00098  Sterimol/B3: 3.90121
  Sterimol/B4: 6.30102  Sterimol/L: 18.3913 
 
 Surface and Volume Properties
  Accessible surface: 541.371  Positive charged surface: 370.263  Negative charged surface: 171.108  Volume: 265.125
  Hydrophobic surface: 409.391  Hydrophilic surface: 131.98
 
 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.