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PUBCHEM-ZINC05973841

 MMsINC code: MMs03469398
Type: Neutral
Formula: C6H7ClN4O5
SMILES:   ClCC(O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChI:   InChI=1/C6H7ClN4O5/c7-1-4(12)2-9-3-5(10(13)14)8-6(9)11(15)16/h3-4,12H,1-2H2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=79.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.598 g/mol  logS: -2.93931  SlogP: 0.5656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849411  Sterimol/B1: 2.59689  Sterimol/B2: 2.90421  Sterimol/B3: 3.88529
  Sterimol/B4: 6.25627  Sterimol/L: 12.8497 
 
 Surface and Volume Properties
  Accessible surface: 403.454  Positive charged surface: 142.73  Negative charged surface: 260.724  Volume: 182.125
  Hydrophobic surface: 97.6424  Hydrophilic surface: 305.8116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.