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PUBCHEM-ZINC02577977

 MMsINC code: MMs02903737
Type: Neutral
Formula: C11H11Cl3N2
SMILES:   Clc1cc2n(cnc2cc1Cl)CCCCCl
InChI:   InChI=1/C11H11Cl3N2/c12-3-1-2-4-16-7-15-10-5-8(13)9(14)6-11(10)16/h5-7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.582 g/mol  logS: -4.33599  SlogP: 4.6285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716403  Sterimol/B1: 2.56846  Sterimol/B2: 3.70244  Sterimol/B3: 4.20626
  Sterimol/B4: 5.86516  Sterimol/L: 15.2274 
 
 Surface and Volume Properties
  Accessible surface: 476.551  Positive charged surface: 219.964  Negative charged surface: 256.586  Volume: 236
  Hydrophobic surface: 375.08  Hydrophilic surface: 101.471
 
 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.