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ASINEX-ZINC02865851

 MMsINC code: MMs00279800
Type: Neutral
Formula: C15H14ClN3O5
SMILES:   Clc1cccc(NC(=O)c2oc([N+](=O)[O-])cc2)c1N1CCOCC1
InChI:   InChI=1/C15H14ClN3O5/c16-10-2-1-3-11(14(10)18-6-8-23-9-7-18)17-15(20)12-4-5-13(24-12)19(21)22/h1-5H,6-9H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=185.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.746 g/mol  logS: -5.16111  SlogP: 2.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882127  Sterimol/B1: 2.56062  Sterimol/B2: 3.17037  Sterimol/B3: 4.19282
  Sterimol/B4: 8.47066  Sterimol/L: 14.7357 
 
 Surface and Volume Properties
  Accessible surface: 557.531  Positive charged surface: 299.077  Negative charged surface: 258.453  Volume: 290.875
  Hydrophobic surface: 389.617  Hydrophilic surface: 167.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.