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NCID-ZINC05823957

 MMsINC code: MMs02503056
Type: Neutral
Formula: C13H16IN5O9
SMILES:   IC1C(N=[N+]=[N-])N(C2OC(COC(OC)=O)C(OC(OC)=O)C2)C(=O)NC1=O
InChI:   InChI=1/C13H16IN5O9/c1-24-12(22)26-4-6-5(28-13(23)25-2)3-7(27-6)19-9(17-18-15)8(14)10(20)16-11(19)21/h5-9H,3-4H2,1-2H3,(H,16,20,21)/t5-,6+,7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=18.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.201 g/mol  logS: -3.23357  SlogP: 1.4477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124929  Sterimol/B1: 2.41575  Sterimol/B2: 4.32624  Sterimol/B3: 5.0655
  Sterimol/B4: 12.4522  Sterimol/L: 16.032 
 
 Surface and Volume Properties
  Accessible surface: 662.519  Positive charged surface: 378.122  Negative charged surface: 284.397  Volume: 343.5
  Hydrophobic surface: 375.07  Hydrophilic surface: 287.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.