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PUBCHEM-ZINC04521468

 MMsINC code: MMs03127807
Type: Neutral
Formula: C6H3ClN3O2+
SMILES:   Clc1cc([N+](=O)[O-])c([N+]#N)cc1
InChI:   InChI=1/C6H3ClN3O2/c7-4-1-2-5(9-8)6(3-4)10(11)12/h1-3H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.562 g/mol  logS: -2.95002  SlogP: 2.73278  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99553e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 3.40067
  Sterimol/B4: 4.9468  Sterimol/L: 10.0358 
 
 Surface and Volume Properties
  Accessible surface: 326.397  Positive charged surface: 85.6862  Negative charged surface: 240.711  Volume: 138.625
  Hydrophobic surface: 195.267  Hydrophilic surface: 131.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.