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PUBCHEM-ZINC05997912

 MMsINC code: MMs03481944
Type: Neutral
Formula: C7H10ClN3O4
SMILES:   Clc1nc([N+](=O)[O-])cn1CC(O)COC
InChI:   InChI=1/C7H10ClN3O4/c1-15-4-5(12)2-10-3-6(11(13)14)9-7(10)8/h3,5,12H,2,4H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=64.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.627 g/mol  logS: -2.26073  SlogP: 0.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572686  Sterimol/B1: 2.38557  Sterimol/B2: 3.29208  Sterimol/B3: 3.54476
  Sterimol/B4: 5.62453  Sterimol/L: 14.1597 
 
 Surface and Volume Properties
  Accessible surface: 419.396  Positive charged surface: 225.06  Negative charged surface: 194.336  Volume: 190.5
  Hydrophobic surface: 239.647  Hydrophilic surface: 179.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.