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NCID-ZINC01873102

 MMsINC code: MMs02377018
Type: Neutral
Formula: C12H23N3O5
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)NNC(OC(C)(C)C)=O
InChI:   InChI=1/C12H23N3O5/c1-11(2,3)19-9(17)13-7-8(16)14-15-10(18)20-12(4,5)6/h7H2,1-6H3,(H,13,17)(H,14,16)(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.332 g/mol  logS: -2.33707  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376207  Sterimol/B1: 2.37481  Sterimol/B2: 3.00236  Sterimol/B3: 4.87443
  Sterimol/B4: 5.00921  Sterimol/L: 18.062 
 
 Surface and Volume Properties
  Accessible surface: 567.696  Positive charged surface: 389.504  Negative charged surface: 178.192  Volume: 277
  Hydrophobic surface: 301.918  Hydrophilic surface: 265.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.