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NCID-ZINC05601286

 MMsINC code: MMs02479344
Type: Tautomer
Formula: C14H19ClN2
SMILES:   Clc1cc(N\C(=N\C(C)(C)C)\C(C)=C)ccc1
InChI:   InChI=1/C14H19ClN2/c1-10(2)13(17-14(3,4)5)16-12-8-6-7-11(15)9-12/h6-9H,1H2,2-5H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.773 g/mol  logS: -3.91084  SlogP: 4.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152354  Sterimol/B1: 2.10285  Sterimol/B2: 3.12479  Sterimol/B3: 4.32811
  Sterimol/B4: 7.53378  Sterimol/L: 12.666 
 
 Surface and Volume Properties
  Accessible surface: 478.816  Positive charged surface: 263.63  Negative charged surface: 215.186  Volume: 257.25
  Hydrophobic surface: 404.545  Hydrophilic surface: 74.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02479343
NCID-ZINC05601286