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MDPI-ZINC03851442

 MMsINC code: MMs02183308
Type: Neutral
Formula: C12H19N3O5
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2CN=[N+]=[N-])(C)C
InChI:   InChI=1/C12H19N3O5/c1-11(2)17-7-6(5-14-15-13)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -2.21787  SlogP: 1.6932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23752  Sterimol/B1: 2.04947  Sterimol/B2: 3.75538  Sterimol/B3: 4.25684
  Sterimol/B4: 8.67958  Sterimol/L: 12.2984 
 
 Surface and Volume Properties
  Accessible surface: 483.643  Positive charged surface: 287.094  Negative charged surface: 196.549  Volume: 253.5
  Hydrophobic surface: 266.085  Hydrophilic surface: 217.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.