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PUBCHEM-ZINC05425111

 MMsINC code: MMs03266364
Type: Neutral
Formula: C7H9ClIN3O3
SMILES:   Ic1n(CC(O)CCl)c(nc1[N+](=O)[O-])C
InChI:   InChI=1/C7H9ClIN3O3/c1-4-10-7(12(14)15)6(9)11(4)3-5(13)2-8/h5,13H,2-3H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.524 g/mol  logS: -2.84241  SlogP: 1.57042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0948839  Sterimol/B1: 2.25792  Sterimol/B2: 3.13911  Sterimol/B3: 3.54959
  Sterimol/B4: 7.88676  Sterimol/L: 12.9487 
 
 Surface and Volume Properties
  Accessible surface: 428.111  Positive charged surface: 158.222  Negative charged surface: 269.889  Volume: 210.75
  Hydrophobic surface: 228.475  Hydrophilic surface: 199.636
 
 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.