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PUBCHEM-ZINC05543818

 MMsINC code: MMs03302932
Type: Neutral
Formula: C7H4ClN3O2
SMILES:   Clc1c2c([nH]nc2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C7H4ClN3O2/c8-7-4-3-9-10-5(4)1-2-6(7)11(12)13/h1-3H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.581 g/mol  logS: -3.19212  SlogP: 2.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84742e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.524
  Sterimol/B4: 6.37358  Sterimol/L: 10.553 
 
 Surface and Volume Properties
  Accessible surface: 334.292  Positive charged surface: 137.198  Negative charged surface: 191.007  Volume: 151
  Hydrophobic surface: 199.647  Hydrophilic surface: 134.645
 
 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.