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PUBCHEM-ZINC00572169

 MMsINC code: MMs02707092
Type: Neutral
Formula: C14H11Cl2N
SMILES:   Clc1cccc(Cl)c1\N=C\c1ccc(cc1)C
InChI:   InChI=1/C14H11Cl2N/c1-10-5-7-11(8-6-10)9-17-14-12(15)3-2-4-13(14)16/h2-9H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0191 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: 0.0730343  Sterimol/B1: 3.37381  Sterimol/B2: 4.17067  Sterimol/B3: 4.75796
  Sterimol/B4: 4.76089  Sterimol/L: 15.1195 
 
 Surface and Volume Properties
  Accessible surface: 483.678  Positive charged surface: 215.863  Negative charged surface: 267.816  Volume: 245
  Hydrophobic surface: 478.078  Hydrophilic surface: 5.6
 
 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.