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PUBCHEM-ZINC02024191

 MMsINC code: MMs02857563
Type: Neutral
Formula: C7H3Cl2N3O2
SMILES:   Clc1cc2nc([N+](=O)[O-])[nH]c2cc1Cl
InChI:   InChI=1/C7H3Cl2N3O2/c8-3-1-5-6(2-4(3)9)11-7(10-5)12(13)14/h1-2H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.026 g/mol  logS: -4.66513  SlogP: 2.7779  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51366e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 2.56373
  Sterimol/B4: 5.35022  Sterimol/L: 12.0174 
 
 Surface and Volume Properties
  Accessible surface: 372.676  Positive charged surface: 103.558  Negative charged surface: 269.118  Volume: 167
  Hydrophobic surface: 219.779  Hydrophilic surface: 152.897
 
 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.