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APOLLO-ZINC02243827

 MMsINC code: MMs00051385
Type: Neutral
Formula: C7H5ClINO2
SMILES:   Ic1c(cc([N+](=O)[O-])cc1Cl)C
InChI:   InChI=1/C7H5ClINO2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.479 g/mol  logS: -4.06139  SlogP: 3.16122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214269  Sterimol/B1: 2.36891  Sterimol/B2: 2.51204  Sterimol/B3: 2.94163
  Sterimol/B4: 6.64542  Sterimol/L: 10.7514 
 
 Surface and Volume Properties
  Accessible surface: 364.656  Positive charged surface: 94.5778  Negative charged surface: 270.078  Volume: 172.25
  Hydrophobic surface: 282.357  Hydrophilic surface: 82.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.