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PUBCHEM-ZINC06594733

 MMsINC code: MMs03813103
Type: Neutral
Formula: C14H19N3O5
SMILES:   o1nc(cc1C)C(=O)N1N(CCC1)C(=O)CCC(OCC)=O
InChI:   InChI=1/C14H19N3O5/c1-3-21-13(19)6-5-12(18)16-7-4-8-17(16)14(20)11-9-10(2)22-15-11/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.322 g/mol  logS: -1.56601  SlogP: 0.91582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397541  Sterimol/B1: 2.78083  Sterimol/B2: 3.46609  Sterimol/B3: 5.7028
  Sterimol/B4: 6.61257  Sterimol/L: 14.812 
 
 Surface and Volume Properties
  Accessible surface: 563.504  Positive charged surface: 389.187  Negative charged surface: 174.317  Volume: 281
  Hydrophobic surface: 436.619  Hydrophilic surface: 126.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.