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ACROSORGANICS-ZINC00331793

 MMsINC code: MMs00006714
Type: Neutral
Formula: C5H3Cl2NO
SMILES:   Clc1[n+]([O-])c(Cl)ccc1
InChI:   InChI=1/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.991 g/mol  logS: -2.55113  SlogP: 1.6268  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.32516e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09829  Sterimol/B3: 2.56475
  Sterimol/B4: 5.96197  Sterimol/L: 9.36423 
 
 Surface and Volume Properties
  Accessible surface: 298.1  Positive charged surface: 78.5726  Negative charged surface: 219.528  Volume: 125.125
  Hydrophobic surface: 246.993  Hydrophilic surface: 51.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.