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NCID-ZINC01725717

 MMsINC code: MMs02349519
Type: Neutral
Formula: C6H4Cl2IN
SMILES:   Ic1cc(Cl)c(N)cc1Cl
InChI:   InChI=1/C6H4Cl2IN/c7-3-2-6(10)4(8)1-5(3)9/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.915 g/mol  logS: -3.56586  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.50593e-07  Sterimol/B1: 2.35753  Sterimol/B2: 2.35847  Sterimol/B3: 3.20712
  Sterimol/B4: 5.791  Sterimol/L: 10.5009 
 
 Surface and Volume Properties
  Accessible surface: 346.917  Positive charged surface: 97.5325  Negative charged surface: 249.384  Volume: 162
  Hydrophobic surface: 294.581  Hydrophilic surface: 52.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.