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NCID-ZINC05713283

 MMsINC code: MMs02488602
Type: Neutral
Formula: C9H10ClN3O2
SMILES:   Clc1ccc(N=NC([N+](=O)[O-])(C)C)cc1
InChI:   InChI=1/C9H10ClN3O2/c1-9(2,13(14)15)12-11-8-5-3-7(10)4-6-8/h3-6H,1-2H3/b12-11+

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Potential Energy
Epot(MMFF94)=51.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.651 g/mol  logS: -3.6592  SlogP: 3.4365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851484  Sterimol/B1: 2.37403  Sterimol/B2: 3.19699  Sterimol/B3: 4.8752
  Sterimol/B4: 4.93299  Sterimol/L: 13.8258 
 
 Surface and Volume Properties
  Accessible surface: 428.759  Positive charged surface: 178.951  Negative charged surface: 249.808  Volume: 196.125
  Hydrophobic surface: 317.68  Hydrophilic surface: 111.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.