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PUBCHEM-ZINC02161813

 MMsINC code: MMs02877937
Type: Neutral
Formula: C14H11Cl2N
SMILES:   Clc1cc(Cl)ccc1\N=C\c1ccc(cc1)C
InChI:   InChI=1/C14H11Cl2N/c1-10-2-4-11(5-3-10)9-17-14-7-6-12(15)8-13(14)16/h2-9H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.155 g/mol  logS: -5.25212  SlogP: 5.05242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192551  Sterimol/B1: 2.5419  Sterimol/B2: 2.92949  Sterimol/B3: 4.04274
  Sterimol/B4: 4.59696  Sterimol/L: 16.3289 
 
 Surface and Volume Properties
  Accessible surface: 489.096  Positive charged surface: 213.768  Negative charged surface: 275.327  Volume: 243.625
  Hydrophobic surface: 473.136  Hydrophilic surface: 15.96
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.