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PUBCHEM-ZINC01736651

 MMsINC code: MMs02819668
Type: Neutral
Formula: C7H4ClN3O2
SMILES:   Clc1n[nH]c2c1ccc([N+](=O)[O-])c2
InChI:   InChI=1/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.581 g/mol  logS: -3.50338  SlogP: 2.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.70811e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10088  Sterimol/B3: 2.75311
  Sterimol/B4: 5.2399  Sterimol/L: 11.3827 
 
 Surface and Volume Properties
  Accessible surface: 347.038  Positive charged surface: 105.358  Negative charged surface: 235.837  Volume: 151.5
  Hydrophobic surface: 193.354  Hydrophilic surface: 153.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.