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CHEMBLOCK-ZINC00061830

 MMsINC code: MMs00492274
Type: Neutral
Formula: C14H13ClN2
SMILES:   ClCc1c(C)c(C=C(C#N)C#N)c(cc1C)C
InChI:   InChI=1/C14H13ClN2/c1-9-4-10(2)14(6-15)11(3)13(9)5-12(7-16)8-17/h4-5H,6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.725 g/mol  logS: -4.78919  SlogP: 4.04763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106192  Sterimol/B1: 3.00343  Sterimol/B2: 3.55483  Sterimol/B3: 4.25548
  Sterimol/B4: 5.96444  Sterimol/L: 12.989 
 
 Surface and Volume Properties
  Accessible surface: 451.447  Positive charged surface: 217.181  Negative charged surface: 234.266  Volume: 240.125
  Hydrophobic surface: 251.96  Hydrophilic surface: 199.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.