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CHEMDIV-ZINC04315920

 MMsINC code: MMs00933715
Type: Neutral
Formula: C14H15N3O5
SMILES:   O(C)c1ccc(cc1-n1nnc(C(OC)=O)c1C(OC)=O)C
InChI:   InChI=1/C14H15N3O5/c1-8-5-6-10(20-2)9(7-8)17-12(14(19)22-4)11(15-16-17)13(18)21-3/h5-7H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.29 g/mol  logS: -2.65265  SlogP: 1.15752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106204  Sterimol/B1: 2.30833  Sterimol/B2: 2.93311  Sterimol/B3: 5.43868
  Sterimol/B4: 8.29284  Sterimol/L: 14.8002 
 
 Surface and Volume Properties
  Accessible surface: 529.516  Positive charged surface: 379.344  Negative charged surface: 150.172  Volume: 271.875
  Hydrophobic surface: 417.419  Hydrophilic surface: 112.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.