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IBS-ZINC00500859

 MMsINC code: MMs01741148
Type: Neutral
Formula: C7H5ClN2O3
SMILES:   Cl\C(=N\O)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H5ClN2O3/c8-7(9-11)5-1-3-6(4-2-5)10(12)13/h1-4,11H/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.581 g/mol  logS: -3.11648  SlogP: 1.9694  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38064e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.76047
  Sterimol/B4: 5.06063  Sterimol/L: 12.2491 
 
 Surface and Volume Properties
  Accessible surface: 358.501  Positive charged surface: 123.489  Negative charged surface: 235.012  Volume: 155.75
  Hydrophobic surface: 137.217  Hydrophilic surface: 221.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.