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IBS-ZINC03882694

 MMsINC code: MMs01871874
Type: Neutral
Formula: C10H8ClN3O4
SMILES:   Clc1ccc(cc1[N+](=O)[O-])-c1nc(on1)COC
InChI:   InChI=1/C10H8ClN3O4/c1-17-5-9-12-10(13-18-9)6-2-3-7(11)8(4-6)14(15)16/h2-4H,5H2,1H3

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Potential Energy
Epot(MMFF94)=82.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.644 g/mol  logS: -4.82445  SlogP: 2.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203795  Sterimol/B1: 2.50376  Sterimol/B2: 3.31296  Sterimol/B3: 4.1604
  Sterimol/B4: 4.59791  Sterimol/L: 15.4002 
 
 Surface and Volume Properties
  Accessible surface: 455.858  Positive charged surface: 224.573  Negative charged surface: 231.284  Volume: 213.625
  Hydrophobic surface: 310.603  Hydrophilic surface: 145.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.