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MDPI-ZINC03851439

 MMsINC code: MMs02183306
Type: Neutral
Formula: C12H19N3O5
SMILES:   O1C(OC2C3OC(OC3COC12CN=[N+]=[N-])(C)C)(C)C
InChI:   InChI=1/C12H19N3O5/c1-10(2)17-7-5-16-12(6-14-15-13)9(8(7)18-10)19-11(3,4)20-12/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -2.3931  SlogP: 1.6948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184428  Sterimol/B1: 2.26405  Sterimol/B2: 4.51068  Sterimol/B3: 4.84997
  Sterimol/B4: 5.44637  Sterimol/L: 13.1198 
 
 Surface and Volume Properties
  Accessible surface: 475.526  Positive charged surface: 294.577  Negative charged surface: 180.95  Volume: 255.875
  Hydrophobic surface: 275.513  Hydrophilic surface: 200.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.