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PUBCHEM-ZINC05850938

 MMsINC code: MMs03416701
Type: Neutral
Formula: C9H12ClN5O5
SMILES:   ClC1C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C9H12ClN5O5/c10-6-7(13-14-11)15(9(19)12-8(6)18)5-1-3(17)4(2-16)20-5/h3-7,16-17H,1-2H2,(H,12,18,19)/t3-,4+,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=27.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.678 g/mol  logS: -0.81552  SlogP: -0.3299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16677  Sterimol/B1: 2.22354  Sterimol/B2: 4.87766  Sterimol/B3: 4.88244
  Sterimol/B4: 5.50078  Sterimol/L: 12.0642 
 
 Surface and Volume Properties
  Accessible surface: 470.878  Positive charged surface: 243.789  Negative charged surface: 227.089  Volume: 235.25
  Hydrophobic surface: 134.98  Hydrophilic surface: 335.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.